1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C25H26FN7O — CID 90331900

IUPAC1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C25H26FN7O/c26-22-15-18(7-13-29-22)30-24-20(23(28)34)16-33(31-24)25(11-12-27)9-5-19(6-10-25)32-14-8-17-3-1-2-4-21(17)32/h1-4,7,13,15-16,19H,5-6,8-11,14H2,(H2,28,34)(H,29,30,31)
InChIKeyNCBZMMXJYFCMMC-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.87
Rot. Bonds6

About 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90331900) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90331900
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C25H26FN7O/c26-22-15-18(7-13-29-22)30-24-20(23(28)34)16-33(31-24)25(11-12-27)9-5-19(6-10-25)32-14-8-17-3-1-2-4-21(17)32/h1-4,7,13,15-16,19H,5-6,8-11,14H2,(H2,28,34)(H,29,30,31)
InChIKeyNCBZMMXJYFCMMC-UHFFFAOYSA-N
XLogP3.87
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462000
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462146
1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462274
1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473551
1-[4-(cyanomethyl)-1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90330897
1-[4-(cyanomethyl)-1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462510
1-[4-(cyanomethyl)-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462249
1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462829
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
3-[(2-fluoro-4-pyridinyl)amino]-1-[4-[(2-hydroxyphenyl)methylamino]-1-methylcyclohexyl]pyrazole-4-carboxamide
CID 89473482
2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473533
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90331900) is 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCc3ccccc32)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is NCBZMMXJYFCMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c26-22-15-18(7-13-29-22)30-24-20(23(28)34)16-33(31-24)25(11-12-27)9-5-19(6-10-25)32-14-8-17-3-1-2-4-21(17)32/h1-4,7,13,15-16,19H,5-6,8-11,14H2,(H2,28,34)(H,29,30,31).
What are the key properties of 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90331900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).