(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C31H32N6O3 — CID 134433369

IUPAC(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1ccc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)cc1C
InChIInChI=1S/C31H32N6O3/c1-5-27(38)34-25-12-11-22(15-20(25)3)17-37-29-21(4)16-36(31(40)26-10-7-13-32-26)18-24(29)28(35-37)30(39)33-23-9-6-8-19(2)14-23/h5-15,21,32H,1,16-18H2,2-4H3,(H,33,39)(H,34,38)/t21-/m1/s1
InChIKeyYIWFQGNGQKEDOD-OAQYLSRUSA-N
MW536.64 g/mol
LogP5.01
Rot. Bonds7

About (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433369) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433369
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1ccc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)cc1C
InChIInChI=1S/C31H32N6O3/c1-5-27(38)34-25-12-11-22(15-20(25)3)17-37-29-21(4)16-36(31(40)26-10-7-13-32-26)18-24(29)28(35-37)30(39)33-23-9-6-8-19(2)14-23/h5-15,21,32H,1,16-18H2,2-4H3,(H,33,39)(H,34,38)/t21-/m1/s1
InChIKeyYIWFQGNGQKEDOD-OAQYLSRUSA-N
XLogP5.01
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433369) is (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Nc1ccc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)cc1C.
What is the InChIKey of (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is YIWFQGNGQKEDOD-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-5-27(38)34-25-12-11-22(15-20(25)3)17-37-29-21(4)16-36(31(40)26-10-7-13-32-26)18-24(29)28(35-37)30(39)33-23-9-6-8-19(2)14-23/h5-15,21,32H,1,16-18H2,2-4H3,(H,33,39)(H,34,38)/t21-/m1/s1.
What are the key properties of (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
(7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-N-(3-methylphenyl)-1-[[3-methyl-4-(prop-2-enoylamino)phenyl]methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).