cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C17H19ClN4O — CID 167427193

IUPACcis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESCn1cc(C#Cc2cnc(Cl)cc2N[C@H]2CCC[C@@H](O)C2)cn1
InChIInChI=1S/C17H19ClN4O/c1-22-11-12(9-20-22)5-6-13-10-19-17(18)8-16(13)21-14-3-2-4-15(23)7-14/h8-11,14-15,23H,2-4,7H2,1H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyUFTMIFFZMKJDBF-LSDHHAIUSA-N
MW330.82 g/mol
LogP2.58
Rot. Bonds2

About cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167427193) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167427193
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Namecis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESCn1cc(C#Cc2cnc(Cl)cc2N[C@H]2CCC[C@@H](O)C2)cn1
InChIInChI=1S/C17H19ClN4O/c1-22-11-12(9-20-22)5-6-13-10-19-17(18)8-16(13)21-14-3-2-4-15(23)7-14/h8-11,14-15,23H,2-4,7H2,1H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyUFTMIFFZMKJDBF-LSDHHAIUSA-N
XLogP2.58
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
CID 171572620
2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
CID 175857976
2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
CID 175857986
[6-chloro-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-3-pyridinyl]-cyclopropylmethanone
CID 167425574
4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]amino]cyclohexan-1-ol
CID 167427009
trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426686
3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167427307
[4-[[2-chloro-5-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 175857987
N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine
CID 167426571
N-[6-chloro-4-(cyclohexylamino)-3-pyridinyl]hydroxylamine
CID 129270998
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 167427072

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167427193) is cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is Cn1cc(C#Cc2cnc(Cl)cc2N[C@H]2CCC[C@@H](O)C2)cn1.
What is the InChIKey of cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is UFTMIFFZMKJDBF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-22-11-12(9-20-22)5-6-13-10-19-17(18)8-16(13)21-14-3-2-4-15(23)7-14/h8-11,14-15,23H,2-4,7H2,1H3,(H,19,21)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
cis-(1R,3S)-3-[[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 330.82 g/mol, XLogP of 2.58, 2 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-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167427193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).