1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

C43H43F3N6O4 — CID 138692093

IUPAC1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C2=CN=C3C(=CCN3C)C2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CC(F)F
InChIInChI=1S/C43H43F3N6O4/c1-27-37(43(55)52(32-8-10-35(53)11-9-32)33-20-29-13-14-48(2)41(29)47-23-33)22-39(50(27)26-40(45)46)38-21-31(44)7-12-36(38)42(54)51-24-30-6-4-3-5-28(30)19-34(51)25-49-15-17-56-18-16-49/h3-13,21-23,34,40,53H,14-20,24-26H2,1-2H3/t34-/m0/s1
InChIKeyZNVPKSRWEDBGCR-UMSFTDKQSA-N
MW764.85 g/mol
LogP6.63
Rot. Bonds9

About 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 138692093) has the molecular formula C43H43F3N6O4 and a molecular weight of 764.85 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID138692093
Molecular FormulaC43H43F3N6O4
Molecular Weight764.85 g/mol
Exact Mass764.33
IUPAC Name1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C2=CN=C3C(=CCN3C)C2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CC(F)F
InChIInChI=1S/C43H43F3N6O4/c1-27-37(43(55)52(32-8-10-35(53)11-9-32)33-20-29-13-14-48(2)41(29)47-23-33)22-39(50(27)26-40(45)46)38-21-31(44)7-12-36(38)42(54)51-24-30-6-4-3-5-28(30)19-34(51)25-49-15-17-56-18-16-49/h3-13,21-23,34,40,53H,14-20,24-26H2,1-2H3/t34-/m0/s1
InChIKeyZNVPKSRWEDBGCR-UMSFTDKQSA-N
XLogP6.63
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 138692093) is 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(C2=CN=C3C(=CCN3C)C2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is ZNVPKSRWEDBGCR-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H43F3N6O4/c1-27-37(43(55)52(32-8-10-35(53)11-9-32)33-20-29-13-14-48(2)41(29)47-23-33)22-39(50(27)26-40(45)46)38-21-31(44)7-12-36(38)42(54)51-24-30-6-4-3-5-28(30)19-34(51)25-49-15-17-56-18-16-49/h3-13,21-23,34,40,53H,14-20,24-26H2,1-2H3/t34-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 764.85 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2-methyl-N-(1-methyl-2,4-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 138692093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).