2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide

C17H20F3N3O — CID 118392637

IUPAC2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
SMILESC#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CCC(F)(F)C1
InChIInChI=1S/C17H20F3N3O/c1-4-16(3,5-2)23-15(24)13-8-11(18)10-21-14(13)22-12-6-7-17(19,20)9-12/h1,8,10,12H,5-7,9H2,2-3H3,(H,21,22)(H,23,24)/t12?,16-/m0/s1
InChIKeyAQIOEBFHXFUGFA-INSVYWFGSA-N
MW339.36 g/mol
LogP3.35
Rot. Bonds5

About 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide

2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide (PubChem CID 118392637) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
PubChem CID118392637
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
SMILESC#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CCC(F)(F)C1
InChIInChI=1S/C17H20F3N3O/c1-4-16(3,5-2)23-15(24)13-8-11(18)10-21-14(13)22-12-6-7-17(19,20)9-12/h1,8,10,12H,5-7,9H2,2-3H3,(H,21,22)(H,23,24)/t12?,16-/m0/s1
InChIKeyAQIOEBFHXFUGFA-INSVYWFGSA-N
XLogP3.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide (CID 118392637) is 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide is C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide?
The InChIKey is AQIOEBFHXFUGFA-INSVYWFGSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-4-16(3,5-2)23-15(24)13-8-11(18)10-21-14(13)22-12-6-7-17(19,20)9-12/h1,8,10,12H,5-7,9H2,2-3H3,(H,21,22)(H,23,24)/t12?,16-/m0/s1.
What are the key properties of 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide?
2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118392637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).