3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate

C119H136Cl2F3N17O19 — CID 173059560

IUPAC3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn4cccc(C(C)(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)CO)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)NC(=O)OC.COC(=O)NC(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C31H33N5O5.C31H34N4O4.C29H34ClF3N4O5.C28H35ClN4O5/c1-19(2)41-28-11-10-23(14-24(28)15-32)31(40)34-25(16-33-29(39)18-37)13-21-6-8-22(9-7-21)27-17-36-12-4-5-26(20(3)38)30(36)35-27;1-20(2)39-28-12-11-23(17-24(28)18-32)30(37)33-25(13-15-36)16-21-7-9-22(10-8-21)27-19-35-14-5-6-26(29(35)34-27)31(3,4)38;1-5-37-16-24(36-26(37)17(2)34-28(40)41-4)20-8-6-19(7-9-20)14-22(12-13-38)35-27(39)21-10-11-25(23(30)15-21)42-18(3)29(31,32)33;1-17(2)38-25-11-10-21(15-23(25)29)27(35)31-22(12-13-34)14-19-6-8-20(9-7-19)24-16-33(4)26(32-24)18(3)30-28(36)37-5/h4-12,14,17,19-20,25,37-38H,13,16,18H2,1-3H3,(H,33,39)(H,34,40);5-12,14,17,19-20,25,36,38H,13,15-16H2,1-4H3,(H,33,37);6-11,15-18,22,38H,5,12-14H2,1-4H3,(H,34,40)(H,35,39);6-11,15-18,22,34H,12-14H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyPNZLIUTWLBJMMV-UHFFFAOYSA-N
MW2236.40 g/mol
LogP18.14
Rot. Bonds44

About 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate

3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate (PubChem CID 173059560) has the molecular formula C119H136Cl2F3N17O19 and a molecular weight of 2236.40 g/mol. Its IUPAC name is 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Name3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate
PubChem CID173059560
Molecular FormulaC119H136Cl2F3N17O19
Molecular Weight2236.40 g/mol
Exact Mass2233.95
IUPAC Name3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn4cccc(C(C)(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)CO)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)NC(=O)OC.COC(=O)NC(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C31H33N5O5.C31H34N4O4.C29H34ClF3N4O5.C28H35ClN4O5/c1-19(2)41-28-11-10-23(14-24(28)15-32)31(40)34-25(16-33-29(39)18-37)13-21-6-8-22(9-7-21)27-17-36-12-4-5-26(20(3)38)30(36)35-27;1-20(2)39-28-12-11-23(17-24(28)18-32)30(37)33-25(13-15-36)16-21-7-9-22(10-8-21)27-19-35-14-5-6-26(29(35)34-27)31(3,4)38;1-5-37-16-24(36-26(37)17(2)34-28(40)41-4)20-8-6-19(7-9-20)14-22(12-13-38)35-27(39)21-10-11-25(23(30)15-21)42-18(3)29(31,32)33;1-17(2)38-25-11-10-21(15-23(25)29)27(35)31-22(12-13-34)14-19-6-8-20(9-7-19)24-16-33(4)26(32-24)18(3)30-28(36)37-5/h4-12,14,17,19-20,25,37-38H,13,16,18H2,1-3H3,(H,33,39)(H,34,40);5-12,14,17,19-20,25,36,38H,13,15-16H2,1-4H3,(H,33,37);6-11,15-18,22,38H,5,12-14H2,1-4H3,(H,34,40)(H,35,39);6-11,15-18,22,34H,12-14H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyPNZLIUTWLBJMMV-UHFFFAOYSA-N
XLogP18.14
TPSA498.28 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds44
Heavy Atoms160
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.40
LogP ≤ 518.14
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Analyze 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate?
The IUPAC name of 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate (CID 173059560) is 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate?
The canonical SMILES for 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn4cccc(C(C)(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)CO)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)NC(=O)OC.COC(=O)NC(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.
What is the InChIKey of 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate?
The InChIKey is PNZLIUTWLBJMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5.C31H34N4O4.C29H34ClF3N4O5.C28H35ClN4O5/c1-19(2)41-28-11-10-23(14-24(28)15-32)31(40)34-25(16-33-29(39)18-37)13-21-6-8-22(9-7-21)27-17-36-12-4-5-26(20(3)38)30(36)35-27;1-20(2)39-28-12-11-23(17-24(28)18-32)30(37)33-25(13-15-36)16-21-7-9-22(10-8-21)27-19-35-14-5-6-26(29(35)34-27)31(3,4)38;1-5-37-16-24(36-26(37)17(2)34-28(40)41-4)20-8-6-19(7-9-20)14-22(12-13-38)35-27(39)21-10-11-25(23(30)15-21)42-18(3)29(31,32)33;1-17(2)38-25-11-10-21(15-23(25)29)27(35)31-22(12-13-34)14-19-6-8-20(9-7-19)24-16-33(4)26(32-24)18(3)30-28(36)37-5/h4-12,14,17,19-20,25,37-38H,13,16,18H2,1-3H3,(H,33,39)(H,34,40);5-12,14,17,19-20,25,36,38H,13,15-16H2,1-4H3,(H,33,37);6-11,15-18,22,38H,5,12-14H2,1-4H3,(H,34,40)(H,35,39);6-11,15-18,22,34H,12-14H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate?
3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate has a molecular weight of 2236.40 g/mol, XLogP of 18.14, 44 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 173059560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).