(4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol

C29H30ClF3N6O4 — CID 166125060

About (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol

(4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol (PubChem CID 166125060) has the molecular formula C29H30ClF3N6O4 and a molecular weight of 619.04 g/mol. Its IUPAC name is (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol.

Molecular Properties

• Compound Name: (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol
• PubChem CID: 166125060
• Molecular Formula: C29H30ClF3N6O4
• Molecular Weight: 619.04 g/mol
• Exact Mass: 618.20
• IUPAC Name: (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol
• SMILES: C#CO.CC1CN(C(N)=O)CC[C@]1(F)c1cc(Cl)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C15H13F2N3O.C12H15ClFN3O2.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-7-6-17(11(15)19)3-2-12(7,14)9-4-8(13)5-16-10(9)18;1-2-3/h1-2,5-6,13H,3-4,7-8H2;4-5,7H,2-3,6H2,1H3,(H2,15,19)(H,16,18);1,3H/t;7?,12-;/m.1./s1
• InChIKey: JCXRHMFFMGAFTD-LFFYWLQMSA-N
• XLogP: 5.48
• TPSA: 141.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol?

The IUPAC name of (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol (CID 166125060) is (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol.

What is the SMILES notation for (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol?

The canonical SMILES for (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol is C#CO.CC1CN(C(N)=O)CC[C@]1(F)c1cc(Cl)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.

What is the InChIKey of (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol?

The InChIKey is JCXRHMFFMGAFTD-LFFYWLQMSA-N. The full InChI is InChI=1S/C15H13F2N3O.C12H15ClFN3O2.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-7-6-17(11(15)19)3-2-12(7,14)9-4-8(13)5-16-10(9)18;1-2-3/h1-2,5-6,13H,3-4,7-8H2;4-5,7H,2-3,6H2,1H3,(H2,15,19)(H,16,18);1,3H/t;7?,12-;/m.1./s1.

What are the key properties of (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol?

(4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol has a molecular weight of 619.04 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol is sourced from PubChem (CID 166125060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).