ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate

C32H42FN5O5 — CID 56652061

IUPACethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C32H42FN5O5/c1-4-42-30(40)21-8-10-25(11-9-21)38-27-19-28(43-17-16-37-14-12-23(13-15-37)32(2,3)41)34-20-26(27)35-31(38)36-29(39)22-6-5-7-24(33)18-22/h5-7,18-21,23,25,41H,4,8-17H2,1-3H3,(H,35,36,39)
InChIKeyPDNMEVIKNGRJGK-UHFFFAOYSA-N
MW595.72 g/mol
LogP4.98
Rot. Bonds10

About ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (PubChem CID 56652061) has the molecular formula C32H42FN5O5 and a molecular weight of 595.72 g/mol. Its IUPAC name is ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
PubChem CID56652061
Molecular FormulaC32H42FN5O5
Molecular Weight595.72 g/mol
Exact Mass595.32
IUPAC Nameethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C32H42FN5O5/c1-4-42-30(40)21-8-10-25(11-9-21)38-27-19-28(43-17-16-37-14-12-23(13-15-37)32(2,3)41)34-20-26(27)35-31(38)36-29(39)22-6-5-7-24(33)18-22/h5-7,18-21,23,25,41H,4,8-17H2,1-3H3,(H,35,36,39)
InChIKeyPDNMEVIKNGRJGK-UHFFFAOYSA-N
XLogP4.98
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (CID 56652061) is ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1.
What is the InChIKey of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is PDNMEVIKNGRJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O5/c1-4-42-30(40)21-8-10-25(11-9-21)38-27-19-28(43-17-16-37-14-12-23(13-15-37)32(2,3)41)34-20-26(27)35-31(38)36-29(39)22-6-5-7-24(33)18-22/h5-7,18-21,23,25,41H,4,8-17H2,1-3H3,(H,35,36,39).
What are the key properties of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 595.72 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56652061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).