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

C31H31FN6O3 — CID 139356394

IUPAC(7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)NCc1cc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)ccc1F
InChIInChI=1S/C31H31FN6O3/c1-4-27(39)34-15-22-14-21(10-11-25(22)32)17-38-29-20(3)16-37(31(41)26-9-6-12-33-26)18-24(29)28(36-38)30(40)35-23-8-5-7-19(2)13-23/h4-14,20,33H,1,15-18H2,2-3H3,(H,34,39)(H,35,40)/t20-/m1/s1
InChIKeySLWWMRDYOAYSRA-HXUWFJFHSA-N
MW554.63 g/mol
LogP4.52
Rot. Bonds8

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

(7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 139356394) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID139356394
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC Name(7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)NCc1cc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)ccc1F
InChIInChI=1S/C31H31FN6O3/c1-4-27(39)34-15-22-14-21(10-11-25(22)32)17-38-29-20(3)16-37(31(41)26-9-6-12-33-26)18-24(29)28(36-38)30(40)35-23-8-5-7-19(2)13-23/h4-14,20,33H,1,15-18H2,2-3H3,(H,34,39)(H,35,40)/t20-/m1/s1
InChIKeySLWWMRDYOAYSRA-HXUWFJFHSA-N
XLogP4.52
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.52
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)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 139356394) is (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)NCc1cc(Cn2nc(C(=O)Nc3cccc(C)c3)c3c2[C@H](C)CN(C(=O)c2ccc[nH]2)C3)ccc1F.
What is the InChIKey of (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is SLWWMRDYOAYSRA-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-4-27(39)34-15-22-14-21(10-11-25(22)32)17-38-29-20(3)16-37(31(41)26-9-6-12-33-26)18-24(29)28(36-38)30(40)35-23-8-5-7-19(2)13-23/h4-14,20,33H,1,15-18H2,2-3H3,(H,34,39)(H,35,40)/t20-/m1/s1.
What are the key properties of (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
(7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[[4-fluoro-3-[(prop-2-enoylamino)methyl]phenyl]methyl]-7-methyl-N-(3-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 139356394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).