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

C30H29FN6O4 — CID 134433155

IUPAC(7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)ccc1OC
InChIInChI=1S/C30H29FN6O4/c1-4-26(38)34-24-14-21(11-12-25(24)41-3)33-29(39)27-22-17-36(30(40)23-6-5-13-32-23)15-18(2)28(22)37(35-27)16-19-7-9-20(31)10-8-19/h4-14,18,32H,1,15-17H2,2-3H3,(H,33,39)(H,34,38)/t18-/m1/s1
InChIKeyKWKWUPQNULTTDL-GOSISDBHSA-N
MW556.60 g/mol
LogP4.54
Rot. Bonds8

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

(7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433155) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433155
Molecular FormulaC30H29FN6O4
Molecular Weight556.60 g/mol
Exact Mass556.22
IUPAC Name(7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)ccc1OC
InChIInChI=1S/C30H29FN6O4/c1-4-26(38)34-24-14-21(11-12-25(24)41-3)33-29(39)27-22-17-36(30(40)23-6-5-13-32-23)15-18(2)28(22)37(35-27)16-19-7-9-20(31)10-8-19/h4-14,18,32H,1,15-17H2,2-3H3,(H,33,39)(H,34,38)/t18-/m1/s1
InChIKeyKWKWUPQNULTTDL-GOSISDBHSA-N
XLogP4.54
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433155) is (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-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-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)ccc1OC.
What is the InChIKey of (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is KWKWUPQNULTTDL-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-4-26(38)34-24-14-21(11-12-25(24)41-3)33-29(39)27-22-17-36(30(40)23-6-5-13-32-23)15-18(2)28(22)37(35-27)16-19-7-9-20(31)10-8-19/h4-14,18,32H,1,15-17H2,2-3H3,(H,33,39)(H,34,38)/t18-/m1/s1.
What are the key properties of (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
(7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).