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

C31H31FN6O4 — CID 139344943

IUPAC1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cn2nc(C(=O)Nc3cccc([C@H](C)O)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1F
InChIInChI=1S/C31H31FN6O4/c1-4-27(40)35-26-13-20(10-11-24(26)32)16-38-29-18(2)15-37(31(42)25-9-6-12-33-25)17-23(29)28(36-38)30(41)34-22-8-5-7-21(14-22)19(3)39/h4-14,18-19,33,39H,1,15-17H2,2-3H3,(H,34,41)(H,35,40)/t18?,19-/m0/s1
InChIKeyZEWFAYJRXOUBRO-GGYWPGCISA-N
MW570.63 g/mol
LogP4.59
Rot. Bonds8

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

1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 139344943) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID139344943
Molecular FormulaC31H31FN6O4
Molecular Weight570.63 g/mol
Exact Mass570.24
IUPAC Name1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cn2nc(C(=O)Nc3cccc([C@H](C)O)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1F
InChIInChI=1S/C31H31FN6O4/c1-4-27(40)35-26-13-20(10-11-24(26)32)16-38-29-18(2)15-37(31(42)25-9-6-12-33-25)17-23(29)28(36-38)30(41)34-22-8-5-7-21(14-22)19(3)39/h4-14,18-19,33,39H,1,15-17H2,2-3H3,(H,34,41)(H,35,40)/t18?,19-/m0/s1
InChIKeyZEWFAYJRXOUBRO-GGYWPGCISA-N
XLogP4.59
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
(+)-1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-3-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355766
1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355889
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-4-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355890
1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-(pyridin-2-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356067
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-2-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665639
N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146380057
3-Acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methylindolizine-1-carboxamide
CID 154631615
3-Acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-(methylamino)indolizine-1-carboxamide
CID 154631632
3-Acetyl-7-(aminomethyl)-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631644

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 139344943) is 1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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)Nc1cc(Cn2nc(C(=O)Nc3cccc([C@H](C)O)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1F.
What is the InChIKey of 1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is ZEWFAYJRXOUBRO-GGYWPGCISA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-4-27(40)35-26-13-20(10-11-24(26)32)16-38-29-18(2)15-37(31(42)25-9-6-12-33-25)17-23(29)28(36-38)30(41)34-22-8-5-7-21(14-22)19(3)39/h4-14,18-19,33,39H,1,15-17H2,2-3H3,(H,34,41)(H,35,40)/t18?,19-/m0/s1.
What are the key properties of 1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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 570.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-N-[3-[(1S)-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 139344943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).