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

C18H19F3N6O2 — CID 89470759

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-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)F)nc2)n1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)15(28)13-6-5-11(8-24-13)25-17-12(16(23)29)9-27(26-17)14-4-2-1-3-10(14)7-22/h5-6,8-10,14-15,28H,1-4H2,(H2,23,29)(H,25,26)/t10-,14+,15-/m1/s1
InChIKeyGZSFUDMXPYABKV-WKPIXPDZSA-N
MW408.38 g/mol
LogP2.97
Rot. Bonds5

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 89470759) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID89470759
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-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)F)nc2)n1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)15(28)13-6-5-11(8-24-13)25-17-12(16(23)29)9-27(26-17)14-4-2-1-3-10(14)7-22/h5-6,8-10,14-15,28H,1-4H2,(H2,23,29)(H,25,26)/t10-,14+,15-/m1/s1
InChIKeyGZSFUDMXPYABKV-WKPIXPDZSA-N
XLogP2.97
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 89470759) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-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)F)nc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is GZSFUDMXPYABKV-WKPIXPDZSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-18(20,21)15(28)13-6-5-11(8-24-13)25-17-12(16(23)29)9-27(26-17)14-4-2-1-3-10(14)7-22/h5-6,8-10,14-15,28H,1-4H2,(H2,23,29)(H,25,26)/t10-,14+,15-/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 2.97, 5 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)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).