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

C19H22F2N4O — CID 139300199

IUPAC1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol
SMILESC#CCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1
InChIInChI=1S/C19H22F2N4O/c1-3-4-16(26)14-11-17(22-15-5-8-19(20,21)9-6-15)23-18(12-14)25-10-7-13(2)24-25/h1,7,10-12,15-16,26H,4-6,8-9H2,2H3,(H,22,23)
InChIKeyMFJLSXNZFRIJEJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.62
Rot. Bonds5

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

1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol (PubChem CID 139300199) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol
PubChem CID139300199
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol
SMILESC#CCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1
InChIInChI=1S/C19H22F2N4O/c1-3-4-16(26)14-11-17(22-15-5-8-19(20,21)9-6-15)23-18(12-14)25-10-7-13(2)24-25/h1,7,10-12,15-16,26H,4-6,8-9H2,2H3,(H,22,23)
InChIKeyMFJLSXNZFRIJEJ-UHFFFAOYSA-N
XLogP3.62
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.62
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-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
The IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol (CID 139300199) is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol.
What is the SMILES notation for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
The canonical SMILES for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol is C#CCC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1.
What is the InChIKey of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
The InChIKey is MFJLSXNZFRIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-3-4-16(26)14-11-17(22-15-5-8-19(20,21)9-6-15)23-18(12-14)25-10-7-13(2)24-25/h1,7,10-12,15-16,26H,4-6,8-9H2,2H3,(H,22,23).
What are the key properties of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol?
1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol has a molecular weight of 360.41 g/mol, XLogP of 3.62, 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-methylpyrazol-1-yl)-4-pyridinyl]but-3-yn-1-ol is sourced from PubChem (CID 139300199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).