3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide

C20H21F2N7O — CID 90367283

IUPAC3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2nn([C@H]3CC[C@H](NCC(F)F)C[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H21F2N7O/c21-18(22)10-26-15-5-6-17(13(7-15)9-24)29-11-16(19(25)30)20(28-29)27-14-3-1-12(8-23)2-4-14/h1-4,11,13,15,17-18,26H,5-7,10H2,(H2,25,30)(H,27,28)/t13-,15+,17+/m1/s1
InChIKeyYRAXWSZFCTZQGX-KMFMINBZSA-N
MW413.43 g/mol
LogP2.69
Rot. Bonds7

About 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide

3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 90367283) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID90367283
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2nn([C@H]3CC[C@H](NCC(F)F)C[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H21F2N7O/c21-18(22)10-26-15-5-6-17(13(7-15)9-24)29-11-16(19(25)30)20(28-29)27-14-3-1-12(8-23)2-4-14/h1-4,11,13,15,17-18,26H,5-7,10H2,(H2,25,30)(H,27,28)/t13-,15+,17+/m1/s1
InChIKeyYRAXWSZFCTZQGX-KMFMINBZSA-N
XLogP2.69
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide (CID 90367283) is 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide is N#Cc1ccc(Nc2nn([C@H]3CC[C@H](NCC(F)F)C[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is YRAXWSZFCTZQGX-KMFMINBZSA-N. The full InChI is InChI=1S/C20H21F2N7O/c21-18(22)10-26-15-5-6-17(13(7-15)9-24)29-11-16(19(25)30)20(28-29)27-14-3-1-12(8-23)2-4-14/h1-4,11,13,15,17-18,26H,5-7,10H2,(H2,25,30)(H,27,28)/t13-,15+,17+/m1/s1.
What are the key properties of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90367283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).