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

C32H33FN6O4 — CID 139344950

IUPAC1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)NCc1cc(F)ccc1Cn1nc(C(=O)Nc2cccc(C(C)O)c2)c2c1C(C)CN(C(=O)c1ccc[nH]1)C2
InChIInChI=1S/C32H33FN6O4/c1-4-28(41)35-15-23-13-24(33)11-10-22(23)17-39-30-19(2)16-38(32(43)27-9-6-12-34-27)18-26(30)29(37-39)31(42)36-25-8-5-7-21(14-25)20(3)40/h4-14,19-20,34,40H,1,15-18H2,2-3H3,(H,35,41)(H,36,42)
InChIKeyXYSLXVGMFDYMMP-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.27
Rot. Bonds9

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

1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 139344950) has the molecular formula C32H33FN6O4 and a molecular weight of 584.65 g/mol. Its IUPAC name is 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID139344950
Molecular FormulaC32H33FN6O4
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC Name1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)NCc1cc(F)ccc1Cn1nc(C(=O)Nc2cccc(C(C)O)c2)c2c1C(C)CN(C(=O)c1ccc[nH]1)C2
InChIInChI=1S/C32H33FN6O4/c1-4-28(41)35-15-23-13-24(33)11-10-22(23)17-39-30-19(2)16-38(32(43)27-9-6-12-34-27)18-26(30)29(37-39)31(42)36-25-8-5-7-21(14-25)20(3)40/h4-14,19-20,34,40H,1,15-18H2,2-3H3,(H,35,41)(H,36,42)
InChIKeyXYSLXVGMFDYMMP-UHFFFAOYSA-N
XLogP4.27
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 139344950) is 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)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 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)NCc1cc(F)ccc1Cn1nc(C(=O)Nc2cccc(C(C)O)c2)c2c1C(C)CN(C(=O)c1ccc[nH]1)C2.
What is the InChIKey of 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is XYSLXVGMFDYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4/c1-4-28(41)35-15-23-13-24(33)11-10-22(23)17-39-30-19(2)16-38(32(43)27-9-6-12-34-27)18-26(30)29(37-39)31(42)36-25-8-5-7-21(14-25)20(3)40/h4-14,19-20,34,40H,1,15-18H2,2-3H3,(H,35,41)(H,36,42).
What are the key properties of 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 584.65 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-[(prop-2-enoylamino)methyl]phenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 139344950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).