N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide

C23H23F2N7O — CID 89462001

IUPACN-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
SMILESN#CCC1(NC(=O)c2cn[nH]c2Nc2ccnc(F)c2)CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)31-22(33)17-14-28-32-21(17)30-16-7-12-27-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H,31,33)(H2,27,28,30,32)
InChIKeyVPAAVYYSSPSSBV-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.26
Rot. Bonds7

About N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide

N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide (PubChem CID 89462001) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
PubChem CID89462001
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
SMILESN#CCC1(NC(=O)c2cn[nH]c2Nc2ccnc(F)c2)CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)31-22(33)17-14-28-32-21(17)30-16-7-12-27-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H,31,33)(H2,27,28,30,32)
InChIKeyVPAAVYYSSPSSBV-UHFFFAOYSA-N
XLogP4.26
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462000
5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
CID 123431041
N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123185441
N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123859837
N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123560017
5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 89464494
5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
CID 123525180
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462146
1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331900
N-(2-cyano-1-cyclopropylethyl)-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 123821958
N-(1,1-dioxothiolan-3-yl)-4-(2-fluoroanilino)pyridine-2-carboxamide
CID 109214858
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 N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide (CID 89462001) is N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide is N#CCC1(NC(=O)c2cn[nH]c2Nc2ccnc(F)c2)CCC(Nc2ccccc2F)CC1.
What is the InChIKey of N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
The InChIKey is VPAAVYYSSPSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)31-22(33)17-14-28-32-21(17)30-16-7-12-27-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H,31,33)(H2,27,28,30,32).
What are the key properties of N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide?
N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 89462001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).