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

C42H41FN6O4 — CID 112500229

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2ccc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C42H41FN6O4/c1-27-37(42(52)49(32-9-12-35(50)13-10-32)33-11-15-39-30(21-33)24-44-46(39)3)23-40(45(27)2)38-22-31(43)8-14-36(38)41(51)48-25-29-7-5-4-6-28(29)20-34(48)26-47-16-18-53-19-17-47/h4-15,21-24,34,50H,16-20,25-26H2,1-3H3/t34-/m0/s1
InChIKeyKPIWDPLEFPTFDX-UMSFTDKQSA-N
MW712.83 g/mol
LogP6.61
Rot. Bonds7

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

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide (PubChem CID 112500229) 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)-1,2-dimethyl-N-(1-methylindazol-5-yl)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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide
PubChem CID112500229
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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2ccc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C42H41FN6O4/c1-27-37(42(52)49(32-9-12-35(50)13-10-32)33-11-15-39-30(21-33)24-44-46(39)3)23-40(45(27)2)38-22-31(43)8-14-36(38)41(51)48-25-29-7-5-4-6-28(29)20-34(48)26-47-16-18-53-19-17-47/h4-15,21-24,34,50H,16-20,25-26H2,1-3H3/t34-/m0/s1
InChIKeyKPIWDPLEFPTFDX-UMSFTDKQSA-N
XLogP6.61
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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)-1,2-dimethyl-N-(1-methylindazol-5-yl)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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide (CID 112500229) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylindazol-5-yl)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)-1,2-dimethyl-N-(1-methylindazol-5-yl)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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide?
The InChIKey is KPIWDPLEFPTFDX-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H41FN6O4/c1-27-37(42(52)49(32-9-12-35(50)13-10-32)33-11-15-39-30(21-33)24-44-46(39)3)23-40(45(27)2)38-22-31(43)8-14-36(38)41(51)48-25-29-7-5-4-6-28(29)20-34(48)26-47-16-18-53-19-17-47/h4-15,21-24,34,50H,16-20,25-26H2,1-3H3/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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide has a molecular weight of 712.83 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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)-1,2-dimethyl-N-(1-methylindazol-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).