1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide

C18H20F2N6O2 — CID 89471042

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)F)nc2)n1
InChIInChI=1S/C18H20F2N6O2/c19-16(20)15(27)13-6-5-11(8-23-13)24-18-12(17(22)28)9-26(25-18)14-4-2-1-3-10(14)7-21/h5-6,8-10,14-16,27H,1-4H2,(H2,22,28)(H,24,25)/t10-,14+,15-/m1/s1
InChIKeyJYYNUEGVWIPOJM-WKPIXPDZSA-N
MW390.39 g/mol
LogP2.67
Rot. Bonds6

About 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 89471042) has the molecular formula C18H20F2N6O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID89471042
Molecular FormulaC18H20F2N6O2
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)F)nc2)n1
InChIInChI=1S/C18H20F2N6O2/c19-16(20)15(27)13-6-5-11(8-23-13)24-18-12(17(22)28)9-26(25-18)14-4-2-1-3-10(14)7-21/h5-6,8-10,14-16,27H,1-4H2,(H2,22,28)(H,24,25)/t10-,14+,15-/m1/s1
InChIKeyJYYNUEGVWIPOJM-WKPIXPDZSA-N
XLogP2.67
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 89470730
CID 89470730
CID 89471497
CID 89471497
CID 71506860
CID 71506860
CID 71536251
CID 71536251
CID 71536510
CID 71536510
CID 71537365
CID 71537365
CID 71537649
CID 71537649
CID 86729376
CID 86729376
CID 89462771
CID 89462771
CID 89470729
CID 89470729
CID 89470759
CID 89470759
CID 89470760
CID 89470760

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 89471042) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)F)nc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is JYYNUEGVWIPOJM-WKPIXPDZSA-N. The full InChI is InChI=1S/C18H20F2N6O2/c19-16(20)15(27)13-6-5-11(8-23-13)24-18-12(17(22)28)9-26(25-18)14-4-2-1-3-10(14)7-21/h5-6,8-10,14-16,27H,1-4H2,(H2,22,28)(H,24,25)/t10-,14+,15-/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 390.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).