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

C42H41FN6O4 — CID 138692097

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1C(=O)N(c1ccc(O)cc1)c1cnc2c(ccn2C)c1
InChIInChI=1S/C42H41FN6O4/c1-26-38(42(52)49(32-9-11-35(50)12-10-32)33-21-29-14-15-46(3)40(29)44-23-33)27(2)45-39(26)37-22-31(43)8-13-36(37)41(51)48-24-30-7-5-4-6-28(30)20-34(48)25-47-16-18-53-19-17-47/h4-15,21-23,34,45,50H,16-20,24-25H2,1-3H3/t34-/m0/s1
InChIKeyHBKMJEKKYDHEMJ-UMSFTDKQSA-N
MW712.83 g/mol
LogP6.91
Rot. Bonds7

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

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide (PubChem CID 138692097) has the molecular formula C42H41FN6O4 and a molecular weight of 712.83 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide
PubChem CID138692097
Molecular FormulaC42H41FN6O4
Molecular Weight712.83 g/mol
Exact Mass712.32
IUPAC Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1C(=O)N(c1ccc(O)cc1)c1cnc2c(ccn2C)c1
InChIInChI=1S/C42H41FN6O4/c1-26-38(42(52)49(32-9-11-35(50)12-10-32)33-21-29-14-15-46(3)40(29)44-23-33)27(2)45-39(26)37-22-31(43)8-13-36(37)41(51)48-24-30-7-5-4-6-28(30)20-34(48)25-47-16-18-53-19-17-47/h4-15,21-23,34,45,50H,16-20,24-25H2,1-3H3/t34-/m0/s1
InChIKeyHBKMJEKKYDHEMJ-UMSFTDKQSA-N
XLogP6.91
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-fluorophenyl)-N-(4-hydroxyphenyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 138692122
N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
CID 121362837
N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
CID 112500344
dibenzyl [4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate
CID 131747980
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide;dihydrochloride
CID 87056231
N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide
CID 121363024
N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
CID 121362862
3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide
CID 121409697
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 140666697
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
N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
CID 112500262
5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride
CID 118482714

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide (CID 138692097) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1C(=O)N(c1ccc(O)cc1)c1cnc2c(ccn2C)c1.
What is the InChIKey of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is HBKMJEKKYDHEMJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H41FN6O4/c1-26-38(42(52)49(32-9-11-35(50)12-10-32)33-21-29-14-15-46(3)40(29)44-23-33)27(2)45-39(26)37-22-31(43)8-13-36(37)41(51)48-24-30-7-5-4-6-28(30)20-34(48)25-47-16-18-53-19-17-47/h4-15,21-23,34,45,50H,16-20,24-25H2,1-3H3/t34-/m0/s1.
What are the key properties of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 712.83 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 138692097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).