1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C27H25FN6O3S — CID 158549562

IUPAC1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Cc1cnc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)s1
InChIInChI=1S/C27H25FN6O3S/c1-3-19(35)11-20-12-30-27(38-20)31-25(36)23-21-15-33(26(37)22-5-4-10-29-22)13-16(2)24(21)34(32-23)14-17-6-8-18(28)9-7-17/h3-10,12,16,29H,1,11,13-15H2,2H3,(H,30,31,36)
InChIKeyGUQLWTVITVUJCH-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.16
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 158549562) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID158549562
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Name1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Cc1cnc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)s1
InChIInChI=1S/C27H25FN6O3S/c1-3-19(35)11-20-12-30-27(38-20)31-25(36)23-21-15-33(26(37)22-5-4-10-29-22)13-16(2)24(21)34(32-23)14-17-6-8-18(28)9-7-17/h3-10,12,16,29H,1,11,13-15H2,2H3,(H,30,31,36)
InChIKeyGUQLWTVITVUJCH-UHFFFAOYSA-N
XLogP4.16
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide
CID 118034890
2-[[4-[[4-[[amino-(3-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 145973581
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 56599755
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973049
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973083
2-[5-methyl-4-[4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049449
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049629
N-(5-methyl-1,3-thiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2468333
N-[2-(diethylamino)ethyl]-5-[5-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 127045389
N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155529393
2-(3-oxo-1H-isoindol-2-yl)-2-(1H-pyrazol-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 168296597
US9777000, Example 2.29
CID 90383082

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 158549562) is 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Cc1cnc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)s1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is GUQLWTVITVUJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-3-19(35)11-20-12-30-27(38-20)31-25(36)23-21-15-33(26(37)22-5-4-10-29-22)13-16(2)24(21)34(32-23)14-17-6-8-18(28)9-7-17/h3-10,12,16,29H,1,11,13-15H2,2H3,(H,30,31,36).
What are the key properties of 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(2-oxobut-3-enyl)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 158549562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).