4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C17H21ClF2N4O — CID 167425630

IUPAC4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)F)n2)CC1
InChIInChI=1S/C17H21ClF2N4O/c1-17(25)5-2-11(3-6-17)22-14-8-15(18)21-9-12(14)13-4-7-24(23-13)10-16(19)20/h4,7-9,11,16,25H,2-3,5-6,10H2,1H3,(H,21,22)
InChIKeyIZJATIDUTUHTTN-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.97
Rot. Bonds5

About 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425630) has the molecular formula C17H21ClF2N4O and a molecular weight of 370.83 g/mol. Its IUPAC name is 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167425630
Molecular FormulaC17H21ClF2N4O
Molecular Weight370.83 g/mol
Exact Mass370.14
IUPAC Name4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)F)n2)CC1
InChIInChI=1S/C17H21ClF2N4O/c1-17(25)5-2-11(3-6-17)22-14-8-15(18)21-9-12(14)13-4-7-24(23-13)10-16(19)20/h4,7-9,11,16,25H,2-3,5-6,10H2,1H3,(H,21,22)
InChIKeyIZJATIDUTUHTTN-UHFFFAOYSA-N
XLogP3.97
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167425630) is 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)F)n2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is IZJATIDUTUHTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4O/c1-17(25)5-2-11(3-6-17)22-14-8-15(18)21-9-12(14)13-4-7-24(23-13)10-16(19)20/h4,7-9,11,16,25H,2-3,5-6,10H2,1H3,(H,21,22).
What are the key properties of 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 370.83 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).