1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide

C31H35F2N5O3 — CID 10144404

About 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide (PubChem CID 10144404) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide
• PubChem CID: 10144404
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide
• SMILES: CCCCN1CCCc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccn[nH]3)cc21
• InChI: InChI=1S/C31H35F2N5O3/c1-2-3-11-38-12-4-5-25-26(31-34-10-13-41-31)17-21(18-28(25)38)30(40)36-27(16-20-14-22(32)19-23(33)15-20)29(39)7-6-24-8-9-35-37-24/h8-10,13-15,17-19,27,29,39H,2-7,11-12,16H2,1H3,(H,35,37)(H,36,40)
• InChIKey: DCCIFJLXPUVSTK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide (CID 10144404) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide.

What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide is CCCCN1CCCc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccn[nH]3)cc21.

What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

The InChIKey is DCCIFJLXPUVSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-2-3-11-38-12-4-5-25-26(31-34-10-13-41-31)17-21(18-28(25)38)30(40)36-27(16-20-14-22(32)19-23(33)15-20)29(39)7-6-24-8-9-35-37-24/h8-10,13-15,17-19,27,29,39H,2-7,11-12,16H2,1H3,(H,35,37)(H,36,40).

What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide is sourced from PubChem (CID 10144404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).