1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one

C30H27F2N5O3 — CID 66631942

About 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one

1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one (PubChem CID 66631942) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one
• PubChem CID: 66631942
• Molecular Formula: C30H27F2N5O3
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one
• SMILES: COc1cncc(-c2cnc(C3=CCOCC3)cc2Nc2c(C)c(N3CCCC3=O)nc3cc(F)cc(F)c23)c1
• InChI: InChI=1S/C30H27F2N5O3/c1-17-29(28-23(32)11-20(31)12-26(28)36-30(17)37-7-3-4-27(37)38)35-25-13-24(18-5-8-40-9-6-18)34-16-22(25)19-10-21(39-2)15-33-14-19/h5,10-16H,3-4,6-9H2,1-2H3,(H,34,35,36)
• InChIKey: YDDBOLOQHAYAAU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one (CID 66631942) is 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one is COc1cncc(-c2cnc(C3=CCOCC3)cc2Nc2c(C)c(N3CCCC3=O)nc3cc(F)cc(F)c23)c1.

What is the InChIKey of 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one?

The InChIKey is YDDBOLOQHAYAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-17-29(28-23(32)11-20(31)12-26(28)36-30(17)37-7-3-4-27(37)38)35-25-13-24(18-5-8-40-9-6-18)34-16-22(25)19-10-21(39-2)15-33-14-19/h5,10-16H,3-4,6-9H2,1-2H3,(H,34,35,36).

What are the key properties of 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one?

1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one has a molecular weight of 543.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3,6-dihydro-2H-pyran-4-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 66631942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).