[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate

C24H23FN6O3 — CID 130286010

IUPAC[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
SMILESN#CC1C[C@@H](OC(=O)Nc2ccccc2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN6O3/c25-16-6-8-18(9-7-16)28-23-20(22(27)32)14-31(30-23)21-11-10-19(12-15(21)13-26)34-24(33)29-17-4-2-1-3-5-17/h1-9,14-15,19,21H,10-12H2,(H2,27,32)(H,28,30)(H,29,33)/t15?,19-,21-/m0/s1
InChIKeyYLOXLZOPDNRMAY-XHRKEWCOSA-N
MW462.49 g/mol
LogP4.35
Rot. Bonds6

About [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate

[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate (PubChem CID 130286010) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
PubChem CID130286010
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
SMILESN#CC1C[C@@H](OC(=O)Nc2ccccc2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN6O3/c25-16-6-8-18(9-7-16)28-23-20(22(27)32)14-31(30-23)21-11-10-19(12-15(21)13-26)34-24(33)29-17-4-2-1-3-5-17/h1-9,14-15,19,21H,10-12H2,(H2,27,32)(H,28,30)(H,29,33)/t15?,19-,21-/m0/s1
InChIKeyYLOXLZOPDNRMAY-XHRKEWCOSA-N
XLogP4.35
TPSA135.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate with MolForge

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Related Compounds

1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
3-anilino-1-[2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464126

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate?
The IUPAC name of [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate (CID 130286010) is [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate.
What is the SMILES notation for [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate?
The canonical SMILES for [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate is N#CC1C[C@@H](OC(=O)Nc2ccccc2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate?
The InChIKey is YLOXLZOPDNRMAY-XHRKEWCOSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-16-6-8-18(9-7-16)28-23-20(22(27)32)14-31(30-23)21-11-10-19(12-15(21)13-26)34-24(33)29-17-4-2-1-3-5-17/h1-9,14-15,19,21H,10-12H2,(H2,27,32)(H,28,30)(H,29,33)/t15?,19-,21-/m0/s1.
What are the key properties of [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate?
[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate has a molecular weight of 462.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate is sourced from PubChem (CID 130286010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).