[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol

C17H20ClF3N4O — CID 167425926

IUPAC[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESCn1nc(-c2cnc(Cl)cc2N[C@H]2CCC[C@H](CO)C2)cc1C(F)(F)F
InChIInChI=1S/C17H20ClF3N4O/c1-25-15(17(19,20)21)6-14(24-25)12-8-22-16(18)7-13(12)23-11-4-2-3-10(5-11)9-26/h6-8,10-11,26H,2-5,9H2,1H3,(H,22,23)/t10-,11-/m0/s1
InChIKeyXDPOQKFSGLXPTI-QWRGUYRKSA-N
MW388.82 g/mol
LogP4.12
Rot. Bonds4

About [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol

[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167425926) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167425926
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESCn1nc(-c2cnc(Cl)cc2N[C@H]2CCC[C@H](CO)C2)cc1C(F)(F)F
InChIInChI=1S/C17H20ClF3N4O/c1-25-15(17(19,20)21)6-14(24-25)12-8-22-16(18)7-13(12)23-11-4-2-3-10(5-11)9-26/h6-8,10-11,26H,2-5,9H2,1H3,(H,22,23)/t10-,11-/m0/s1
InChIKeyXDPOQKFSGLXPTI-QWRGUYRKSA-N
XLogP4.12
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.12
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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Related Compounds

(2R)-2-[[3-fluoro-6-(3-pyrazol-1-ylphenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312711
2-[4-[(1-Methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]ethanol
CID 71922317
(2R)-2-[[6-(1-benzylpyrazol-4-yl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312471
[3-(2-chlorophenyl)-1-(2-fluoro-5-methylpyridin-4-yl)-1H-pyrazol-4-yl]methanol
CID 86688650
2-[2-(2-Chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431673
7-[[2-Chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide
CID 123441552
4-(3-Chloro-2,6-difluorophenyl)-1-[3-(difluoromethyl)-8-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2,3-dihydropyridin-6-one
CID 123642487
[4-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloropyridin-4-yl)methanol
CID 130411657
3-Chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine
CID 141405174
1-(3,5-Dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
CID 162263586
N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide
CID 166528458
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-cyclopropylcyclohexan-1-ol
CID 167425594

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167425926) is [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol is Cn1nc(-c2cnc(Cl)cc2N[C@H]2CCC[C@H](CO)C2)cc1C(F)(F)F.
What is the InChIKey of [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is XDPOQKFSGLXPTI-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20ClF3N4O/c1-25-15(17(19,20)21)6-14(24-25)12-8-22-16(18)7-13(12)23-11-4-2-3-10(5-11)9-26/h6-8,10-11,26H,2-5,9H2,1H3,(H,22,23)/t10-,11-/m0/s1.
What are the key properties of [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
[(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 388.82 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[2-chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167425926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).