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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide

C41H40FN7O4 — CID 112500366

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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H40FN7O4/c1-26-36(41(52)49(31-9-11-34(50)12-10-31)32-19-29-22-44-46(3)39(29)43-23-32)21-38(45(26)2)37-20-30(42)8-13-35(37)40(51)48-24-28-7-5-4-6-27(28)18-33(48)25-47-14-16-53-17-15-47/h4-13,19-23,33,50H,14-18,24-25H2,1-3H3/t33-/m0/s1
InChIKeyPICVLNJHBAVSLD-XIFFEERXSA-N
MW713.81 g/mol
LogP6.00
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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 112500366) has the molecular formula C41H40FN7O4 and a molecular weight of 713.81 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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID112500366
Molecular FormulaC41H40FN7O4
Molecular Weight713.81 g/mol
Exact Mass713.31
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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H40FN7O4/c1-26-36(41(52)49(31-9-11-34(50)12-10-31)32-19-29-22-44-46(3)39(29)43-23-32)21-38(45(26)2)37-20-30(42)8-13-35(37)40(51)48-24-28-7-5-4-6-27(28)18-33(48)25-47-14-16-53-17-15-47/h4-13,19-23,33,50H,14-18,24-25H2,1-3H3/t33-/m0/s1
InChIKeyPICVLNJHBAVSLD-XIFFEERXSA-N
XLogP6.00
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 112500366) 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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is PICVLNJHBAVSLD-XIFFEERXSA-N. The full InChI is InChI=1S/C41H40FN7O4/c1-26-36(41(52)49(31-9-11-34(50)12-10-31)32-19-29-22-44-46(3)39(29)43-23-32)21-38(45(26)2)37-20-30(42)8-13-35(37)40(51)48-24-28-7-5-4-6-27(28)18-33(48)25-47-14-16-53-17-15-47/h4-13,19-23,33,50H,14-18,24-25H2,1-3H3/t33-/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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 713.81 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylpyrazolo[3,4-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).