cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol

C16H18ClF3N4O — CID 167425685

IUPACcis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@H](CNc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C16H18ClF3N4O/c17-15-6-14(21-7-10-1-2-11(25)5-10)12(8-22-15)13-3-4-24(23-13)9-16(18,19)20/h3-4,6,8,10-11,25H,1-2,5,7,9H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyORDITMWHZJCDTK-WDEREUQCSA-N
MW374.79 g/mol
LogP3.73
Rot. Bonds5

About cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol

cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol (PubChem CID 167425685) has the molecular formula C16H18ClF3N4O and a molecular weight of 374.79 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol
PubChem CID167425685
Molecular FormulaC16H18ClF3N4O
Molecular Weight374.79 g/mol
Exact Mass374.11
IUPAC Namecis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@H](CNc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C16H18ClF3N4O/c17-15-6-14(21-7-10-1-2-11(25)5-10)12(8-22-15)13-3-4-24(23-13)9-16(18,19)20/h3-4,6,8,10-11,25H,1-2,5,7,9H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyORDITMWHZJCDTK-WDEREUQCSA-N
XLogP3.73
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.73
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

4-[1-[6-Chloro-4-[(3,3-difluorocyclopentyl)amino]pyridin-3-yl]triazol-4-yl]-2-methylbutan-2-ol
CID 124160101
trans-(1S,2S)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol
CID 137391900
cis-(1R,2S)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol
CID 137391901
trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol
CID 154961167
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-cyclopropylcyclohexan-1-ol
CID 167425594
4-[[2-Chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425605
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
CID 167425613
4-[[2-Chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425630
[4-[[2-Chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425635
2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-N-[(2R)-4-fluorobutan-2-yl]pyridin-4-amine
CID 167425655
2-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425656
2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-N-(4-fluorocyclohexyl)pyridin-4-amine
CID 167425664

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol (CID 167425685) is cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol is O[C@@H]1CC[C@H](CNc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
The InChIKey is ORDITMWHZJCDTK-WDEREUQCSA-N. The full InChI is InChI=1S/C16H18ClF3N4O/c17-15-6-14(21-7-10-1-2-11(25)5-10)12(8-22-15)13-3-4-24(23-13)9-16(18,19)20/h3-4,6,8,10-11,25H,1-2,5,7,9H2,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol has a molecular weight of 374.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 167425685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).