4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

C30H29F2N5O3S — CID 4748811

About 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (PubChem CID 4748811) has the molecular formula C30H29F2N5O3S and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
• PubChem CID: 4748811
• Molecular Formula: C30H29F2N5O3S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
• SMILES: C=C1NC2=C(C(=O)CCC2)C(c2ccc(OC)c(CSc3nc(C)cc(C(F)F)n3)c2)C1C(=O)Nc1ccccn1
• InChI: InChI=1S/C30H29F2N5O3S/c1-16-13-21(28(31)32)36-30(34-16)41-15-19-14-18(10-11-23(19)40-3)26-25(29(39)37-24-9-4-5-12-33-24)17(2)35-20-7-6-8-22(38)27(20)26/h4-5,9-14,25-26,28,35H,2,6-8,15H2,1,3H3,(H,33,37,39)
• InChIKey: AIOHRLWQJFJBGA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?

The IUPAC name of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (CID 4748811) is 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.

What is the SMILES notation for 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?

The canonical SMILES for 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is C=C1NC2=C(C(=O)CCC2)C(c2ccc(OC)c(CSc3nc(C)cc(C(F)F)n3)c2)C1C(=O)Nc1ccccn1.

What is the InChIKey of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?

The InChIKey is AIOHRLWQJFJBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3S/c1-16-13-21(28(31)32)36-30(34-16)41-15-19-14-18(10-11-23(19)40-3)26-25(29(39)37-24-9-4-5-12-33-24)17(2)35-20-7-6-8-22(38)27(20)26/h4-5,9-14,25-26,28,35H,2,6-8,15H2,1,3H3,(H,33,37,39).

What are the key properties of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?

4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is sourced from PubChem (CID 4748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).