1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol

C20H24F2N4O — CID 139300099

IUPAC1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol
SMILESC#CCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)c1
InChIInChI=1S/C20H24F2N4O/c1-4-5-17(27)15-11-18(23-16-6-8-20(21,22)9-7-16)24-19(12-15)26-14(3)10-13(2)25-26/h1,10-12,16-17,27H,5-9H2,2-3H3,(H,23,24)
InChIKeyGYHZRPPBULEGJD-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.93
Rot. Bonds5

About 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol

1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol (PubChem CID 139300099) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol
PubChem CID139300099
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol
SMILESC#CCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)c1
InChIInChI=1S/C20H24F2N4O/c1-4-5-17(27)15-11-18(23-16-6-8-20(21,22)9-7-16)24-19(12-15)26-14(3)10-13(2)25-26/h1,10-12,16-17,27H,5-9H2,2-3H3,(H,23,24)
InChIKeyGYHZRPPBULEGJD-UHFFFAOYSA-N
XLogP3.93
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
The IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol (CID 139300099) is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol.
What is the SMILES notation for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
The canonical SMILES for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol is C#CCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)c1.
What is the InChIKey of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
The InChIKey is GYHZRPPBULEGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O/c1-4-5-17(27)15-11-18(23-16-6-8-20(21,22)9-7-16)24-19(12-15)26-14(3)10-13(2)25-26/h1,10-12,16-17,27H,5-9H2,2-3H3,(H,23,24).
What are the key properties of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol has a molecular weight of 374.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol is sourced from PubChem (CID 139300099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).