1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C31H29F5N6O2 — CID 56597682

About 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 56597682) has the molecular formula C31H29F5N6O2 and a molecular weight of 612.60 g/mol. Its IUPAC name is 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 56597682
• Molecular Formula: C31H29F5N6O2
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.23
• IUPAC Name: 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1C1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C31H29F5N6O2/c1-18-28(23-4-2-3-7-37-23)40-25-15-20(32)14-22(33)27(25)29(18)39-24-16-26(41-10-12-44-13-11-41)38-17-21(24)19-5-8-42(9-6-19)30(43)31(34,35)36/h2-4,7,14-17,19H,5-6,8-13H2,1H3,(H,38,39,40)
• InChIKey: FVLSYRLESYXMLE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 56597682) is 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1C1CCN(C(=O)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is FVLSYRLESYXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N6O2/c1-18-28(23-4-2-3-7-37-23)40-25-15-20(32)14-22(33)27(25)29(18)39-24-16-26(41-10-12-44-13-11-41)38-17-21(24)19-5-8-42(9-6-19)30(43)31(34,35)36/h2-4,7,14-17,19H,5-6,8-13H2,1H3,(H,38,39,40).

What are the key properties of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 612.60 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 56597682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).