1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one

C47H47ClF4N8O4 — CID 157403676

IUPAC1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
SMILESCOc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CC(C)(C)CC3=O)nc3cc(F)cc(F)c23)c1.Cc1c(N2CC(C)(C)CC2=O)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C31H32F2N6O3.C16H15ClF2N2O/c1-18-29(28-23(33)10-20(32)11-25(28)37-30(18)39-17-31(2,3)13-27(39)40)36-24-12-26(38-5-7-42-8-6-38)35-16-22(24)19-9-21(41-4)15-34-14-19;1-8-14(17)13-10(19)4-9(18)5-11(13)20-15(8)21-7-16(2,3)6-12(21)22/h9-12,14-16H,5-8,13,17H2,1-4H3,(H,35,36,37);4-5H,6-7H2,1-3H3
InChIKeyBNLUNVHHHVQUIH-UHFFFAOYSA-N
MW899.39 g/mol
LogP9.87
Rot. Bonds7

About 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one

1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one (PubChem CID 157403676) has the molecular formula C47H47ClF4N8O4 and a molecular weight of 899.39 g/mol. Its IUPAC name is 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
PubChem CID157403676
Molecular FormulaC47H47ClF4N8O4
Molecular Weight899.39 g/mol
Exact Mass898.33
IUPAC Name1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
SMILESCOc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CC(C)(C)CC3=O)nc3cc(F)cc(F)c23)c1.Cc1c(N2CC(C)(C)CC2=O)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C31H32F2N6O3.C16H15ClF2N2O/c1-18-29(28-23(33)10-20(32)11-25(28)37-30(18)39-17-31(2,3)13-27(39)40)36-24-12-26(38-5-7-42-8-6-38)35-16-22(24)19-9-21(41-4)15-34-14-19;1-8-14(17)13-10(19)4-9(18)5-11(13)20-15(8)21-7-16(2,3)6-12(21)22/h9-12,14-16H,5-8,13,17H2,1-4H3,(H,35,36,37);4-5H,6-7H2,1-3H3
InChIKeyBNLUNVHHHVQUIH-UHFFFAOYSA-N
XLogP9.87
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.39
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one with MolForge

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Related Compounds

US20240116947, Example 52
CID 162441419
US20240116947, Example 42
CID 171419228
US20240116947, Example 41
CID 171419251
US20240116947, Example 39
CID 171419259
5,7-difluoro-N-(6'-methoxy-6-morpholino-3,3'-bipyridin-4-yl)-2-(5-methoxypyridin-3-yl)-3-methylquinolin-4-amine
CID 66631633
5,7-difluoro-N-(5'-methoxy-6-morpholino-3,3'-bipyridin-4-yl)-2,3-dimethylquinolin-4-amine
CID 66631673
8-chloro-7-fluoro-N-(5'-methoxy-6-morpholino-3,3'-bipyridin-4-yl)-3-methyl-2-(pyridin-2-yl)quinolin-4-amine
CID 66631686
1-(5,7-Difluoro-4-(5'-methoxy-6-morpholino-3,3'-bipyridin-4-ylamino)-3-methylquinolin-2-yl)piperidin-2-one
CID 66631710
1-[4-[[5-[4-(Difluoromethoxy)phenyl]-2-morpholin-4-ylpyridin-4-yl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
CID 66631871
1-[5,7-Difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
CID 66631932
1-(4-(6-(3,6-Dihydro-2H-pyran-4-yl)-5'-methoxy-3,3'-bipyridin-4-ylamino)-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidin-2-one
CID 66631942
1-(4-(5-(4-(Difluoro-methoxy)-3-fluorophenyl)-2-morpholinopyridin-4-ylamino)-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one
CID 66631968

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one (CID 157403676) is 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one is COc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CC(C)(C)CC3=O)nc3cc(F)cc(F)c23)c1.Cc1c(N2CC(C)(C)CC2=O)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?
The InChIKey is BNLUNVHHHVQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3.C16H15ClF2N2O/c1-18-29(28-23(33)10-20(32)11-25(28)37-30(18)39-17-31(2,3)13-27(39)40)36-24-12-26(38-5-7-42-8-6-38)35-16-22(24)19-9-21(41-4)15-34-14-19;1-8-14(17)13-10(19)4-9(18)5-11(13)20-15(8)21-7-16(2,3)6-12(21)22/h9-12,14-16H,5-8,13,17H2,1-4H3,(H,35,36,37);4-5H,6-7H2,1-3H3.
What are the key properties of 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?
1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 899.39 g/mol, XLogP of 9.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-4,4-dimethylpyrrolidin-2-one;1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 157403676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).