N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C44H43F3N8O5S2 — CID 73295066

IUPACN-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C44H43F3N8O5S2/c45-44(46,47)36-26-33(15-16-37(36)48-31(18-20-53-22-24-60-25-23-53)29-61-32-9-2-1-3-10-32)62(58,59)52-43(57)38-12-7-14-40(49-38)55-21-17-30-8-6-11-34(35(30)27-55)42(56)51-39-28-54-19-5-4-13-41(54)50-39/h1-16,19,26,28,31,48H,17-18,20-25,27,29H2,(H,51,56)(H,52,57)/t31-/m1/s1
InChIKeyRPOPQBUQRSSXMB-WJOKGBTCSA-N
MW885.01 g/mol
LogP6.98
Rot. Bonds14

About N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295066) has the molecular formula C44H43F3N8O5S2 and a molecular weight of 885.01 g/mol. Its IUPAC name is N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73295066
Molecular FormulaC44H43F3N8O5S2
Molecular Weight885.01 g/mol
Exact Mass884.27
IUPAC NameN-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C44H43F3N8O5S2/c45-44(46,47)36-26-33(15-16-37(36)48-31(18-20-53-22-24-60-25-23-53)29-61-32-9-2-1-3-10-32)62(58,59)52-43(57)38-12-7-14-40(49-38)55-21-17-30-8-6-11-34(35(30)27-55)42(56)51-39-28-54-19-5-4-13-41(54)50-39/h1-16,19,26,28,31,48H,17-18,20-25,27,29H2,(H,51,56)(H,52,57)/t31-/m1/s1
InChIKeyRPOPQBUQRSSXMB-WJOKGBTCSA-N
XLogP6.98
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.01
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295066) is N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1.
What is the InChIKey of N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is RPOPQBUQRSSXMB-WJOKGBTCSA-N. The full InChI is InChI=1S/C44H43F3N8O5S2/c45-44(46,47)36-26-33(15-16-37(36)48-31(18-20-53-22-24-60-25-23-53)29-61-32-9-2-1-3-10-32)62(58,59)52-43(57)38-12-7-14-40(49-38)55-21-17-30-8-6-11-34(35(30)27-55)42(56)51-39-28-54-19-5-4-13-41(54)50-39/h1-16,19,26,28,31,48H,17-18,20-25,27,29H2,(H,51,56)(H,52,57)/t31-/m1/s1.
What are the key properties of N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 885.01 g/mol, XLogP of 6.98, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-imidazo[1,2-a]pyridin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).