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

C41H37ClFN5O4 — CID 138692122

IUPAC5-[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
SMILESCc1[nH]c(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1C(=O)N(c1ccc(O)cc1)c1ccc(F)c(C#N)c1
InChIInChI=1S/C41H37ClFN5O4/c1-25-38(41(51)48(31-8-11-34(49)12-9-31)32-10-14-37(43)29(20-32)22-44)26(2)45-39(25)36-21-30(42)7-13-35(36)40(50)47-23-28-6-4-3-5-27(28)19-33(47)24-46-15-17-52-18-16-46/h3-14,20-21,33,45,49H,15-19,23-24H2,1-2H3/t33-/m0/s1
InChIKeyBLBPTBFFLZZVCF-XIFFEERXSA-N
MW718.23 g/mol
LogP7.55
Rot. Bonds7

About 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

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 (PubChem CID 138692122) has the molecular formula C41H37ClFN5O4 and a molecular weight of 718.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138692122
Molecular FormulaC41H37ClFN5O4
Molecular Weight718.23 g/mol
Exact Mass717.25
IUPAC Name5-[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
SMILESCc1[nH]c(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1C(=O)N(c1ccc(O)cc1)c1ccc(F)c(C#N)c1
InChIInChI=1S/C41H37ClFN5O4/c1-25-38(41(51)48(31-8-11-34(49)12-9-31)32-10-14-37(43)29(20-32)22-44)26(2)45-39(25)36-21-30(42)7-13-35(36)40(50)47-23-28-6-4-3-5-27(28)19-33(47)24-46-15-17-52-18-16-46/h3-14,20-21,33,45,49H,15-19,23-24H2,1-2H3/t33-/m0/s1
InChIKeyBLBPTBFFLZZVCF-XIFFEERXSA-N
XLogP7.55
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.23
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1C(=O)N(c1ccc(O)cc1)c1ccc(F)c(C#N)c1.
What is the InChIKey of 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?
The InChIKey is BLBPTBFFLZZVCF-XIFFEERXSA-N. The full InChI is InChI=1S/C41H37ClFN5O4/c1-25-38(41(51)48(31-8-11-34(49)12-9-31)32-10-14-37(43)29(20-32)22-44)26(2)45-39(25)36-21-30(42)7-13-35(36)40(50)47-23-28-6-4-3-5-27(28)19-33(47)24-46-15-17-52-18-16-46/h3-14,20-21,33,45,49H,15-19,23-24H2,1-2H3/t33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 718.23 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).