6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide

C37H38ClFN6O3 — CID 167318418

About 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide

6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide (PubChem CID 167318418) has the molecular formula C37H38ClFN6O3 and a molecular weight of 669.20 g/mol. Its IUPAC name is 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide
• PubChem CID: 167318418
• Molecular Formula: C37H38ClFN6O3
• Molecular Weight: 669.20 g/mol
• Exact Mass: 668.27
• IUPAC Name: 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide
• SMILES: C=CC(=O)N1CCC(c2c(C(=O)NC)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C37H38ClFN6O3/c1-8-27(46)44-14-12-22(21(6)17-44)29-23-15-25(38)30(28-19(4)9-10-26-24(28)16-42-43-26)32(39)35(23)45(37(48)31(29)36(47)40-7)34-20(5)11-13-41-33(34)18(2)3/h8-11,13,15-16,18,21-22H,1,12,14,17H2,2-7H3,(H,40,47)(H,42,43)/t21-,22?/m0/s1
• InChIKey: WPHMOHMPQHVUKR-HMTLIYDFSA-N
• XLogP: 6.96
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.20
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide?

The IUPAC name of 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide (CID 167318418) is 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide.

What is the SMILES notation for 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide?

The canonical SMILES for 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide is C=CC(=O)N1CCC(c2c(C(=O)NC)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide?

The InChIKey is WPHMOHMPQHVUKR-HMTLIYDFSA-N. The full InChI is InChI=1S/C37H38ClFN6O3/c1-8-27(46)44-14-12-22(21(6)17-44)29-23-15-25(38)30(28-19(4)9-10-26-24(28)16-42-43-26)32(39)35(23)45(37(48)31(29)36(47)40-7)34-20(5)11-13-41-33(34)18(2)3/h8-11,13,15-16,18,21-22H,1,12,14,17H2,2-7H3,(H,40,47)(H,42,43)/t21-,22?/m0/s1.

What are the key properties of 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide?

6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide has a molecular weight of 669.20 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 167318418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).