5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C38H36ClF3N6O4 — CID 162467719

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCn1c(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc(C(=O)N(c2ccc(O)cc2)c2cn[nH]c2)c1CC(F)(F)F
InChIInChI=1S/C38H36ClF3N6O4/c1-45-34(18-33(35(45)19-38(40,41)42)37(51)48(29-20-43-44-21-29)27-7-9-30(49)10-8-27)32-17-26(39)6-11-31(32)36(50)47-22-25-5-3-2-4-24(25)16-28(47)23-46-12-14-52-15-13-46/h2-11,17-18,20-21,28,49H,12-16,19,22-23H2,1H3,(H,43,44)/t28-/m0/s1
InChIKeyYMORIQQSAJSQOZ-NDEPHWFRSA-N
MW733.19 g/mol
LogP6.76
Rot. Bonds8

About 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 162467719) has the molecular formula C38H36ClF3N6O4 and a molecular weight of 733.19 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID162467719
Molecular FormulaC38H36ClF3N6O4
Molecular Weight733.19 g/mol
Exact Mass732.24
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCn1c(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc(C(=O)N(c2ccc(O)cc2)c2cn[nH]c2)c1CC(F)(F)F
InChIInChI=1S/C38H36ClF3N6O4/c1-45-34(18-33(35(45)19-38(40,41)42)37(51)48(29-20-43-44-21-29)27-7-9-30(49)10-8-27)32-17-26(39)6-11-31(32)36(50)47-22-25-5-3-2-4-24(25)16-28(47)23-46-12-14-52-15-13-46/h2-11,17-18,20-21,28,49H,12-16,19,22-23H2,1H3,(H,43,44)/t28-/m0/s1
InChIKeyYMORIQQSAJSQOZ-NDEPHWFRSA-N
XLogP6.76
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.19
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)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-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)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-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 162467719) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)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-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)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-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is Cn1c(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc(C(=O)N(c2ccc(O)cc2)c2cn[nH]c2)c1CC(F)(F)F.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is YMORIQQSAJSQOZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H36ClF3N6O4/c1-45-34(18-33(35(45)19-38(40,41)42)37(51)48(29-20-43-44-21-29)27-7-9-30(49)10-8-27)32-17-26(39)6-11-31(32)36(50)47-22-25-5-3-2-4-24(25)16-28(47)23-46-12-14-52-15-13-46/h2-11,17-18,20-21,28,49H,12-16,19,22-23H2,1H3,(H,43,44)/t28-/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-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 733.19 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-hydroxyphenyl)-1-methyl-N-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 162467719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).