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

C39H41FN6O5 — CID 112500293

IUPAC5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2[nH]c(C)c(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c2C)cc1F
InChIInChI=1S/C39H41FN6O5/c1-24-36(39(49)46(30-20-41-43(3)22-30)28-9-11-31(47)12-10-28)25(2)42-37(24)32-18-34(40)35(50-4)19-33(32)38(48)45-21-27-8-6-5-7-26(27)17-29(45)23-44-13-15-51-16-14-44/h5-12,18-20,22,29,42,47H,13-17,21,23H2,1-4H3/t29-/m0/s1
InChIKeyDMZZWJHMGANRBS-LJAQVGFWSA-N
MW692.79 g/mol
LogP5.76
Rot. Bonds8

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

5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 112500293) has the molecular formula C39H41FN6O5 and a molecular weight of 692.79 g/mol. Its IUPAC name is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
PubChem CID112500293
Molecular FormulaC39H41FN6O5
Molecular Weight692.79 g/mol
Exact Mass692.31
IUPAC Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2[nH]c(C)c(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c2C)cc1F
InChIInChI=1S/C39H41FN6O5/c1-24-36(39(49)46(30-20-41-43(3)22-30)28-9-11-31(47)12-10-28)25(2)42-37(24)32-18-34(40)35(50-4)19-33(32)38(48)45-21-27-8-6-5-7-26(27)17-29(45)23-44-13-15-51-16-14-44/h5-12,18-20,22,29,42,47H,13-17,21,23H2,1-4H3/t29-/m0/s1
InChIKeyDMZZWJHMGANRBS-LJAQVGFWSA-N
XLogP5.76
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide (CID 112500293) is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2[nH]c(C)c(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c2C)cc1F.
What is the InChIKey of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is DMZZWJHMGANRBS-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H41FN6O5/c1-24-36(39(49)46(30-20-41-43(3)22-30)28-9-11-31(47)12-10-28)25(2)42-37(24)32-18-34(40)35(50-4)19-33(32)38(48)45-21-27-8-6-5-7-26(27)17-29(45)23-44-13-15-51-16-14-44/h5-12,18-20,22,29,42,47H,13-17,21,23H2,1-4H3/t29-/m0/s1.
What are the key properties of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?
5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 692.79 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-2,4-dimethyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 112500293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).