6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one

C35H35ClFN5O4S — CID 167318328

About 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one

6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one (PubChem CID 167318328) has the molecular formula C35H35ClFN5O4S and a molecular weight of 676.21 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one
• PubChem CID: 167318328
• Molecular Formula: C35H35ClFN5O4S
• Molecular Weight: 676.21 g/mol
• Exact Mass: 675.21
• IUPAC Name: 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one
• SMILES: C=CC(=O)N1CCC(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C35H35ClFN5O4S/c1-7-26(43)41-14-11-21(12-15-41)28-22-16-24(36)29(27-19(4)8-9-25-23(27)17-39-40-25)30(37)33(22)42(35(44)34(28)47(6,45)46)32-20(5)10-13-38-31(32)18(2)3/h7-10,13,16-18,21H,1,11-12,14-15H2,2-6H3,(H,39,40)
• InChIKey: VFWXODZNQBVCSY-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one?

The IUPAC name of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one (CID 167318328) is 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one.

What is the SMILES notation for 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one?

The canonical SMILES for 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one is C=CC(=O)N1CCC(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one?

The InChIKey is VFWXODZNQBVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN5O4S/c1-7-26(43)41-14-11-21(12-15-41)28-22-16-24(36)29(27-19(4)8-9-25-23(27)17-39-40-25)30(37)33(22)42(35(44)34(28)47(6,45)46)32-20(5)10-13-38-31(32)18(2)3/h7-10,13,16-18,21H,1,11-12,14-15H2,2-6H3,(H,39,40).

What are the key properties of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one?

6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one has a molecular weight of 676.21 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one is sourced from PubChem (CID 167318328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).