4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C30H29F2N5O3S — CID 3487630

IUPAC4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=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/h4-5,9-14,26,28,35H,6-8,15H2,1-3H3,(H,33,37,39)
InChIKeyZTLMTGVNSKVRLH-UHFFFAOYSA-N
MW577.66 g/mol
LogP6.03
Rot. Bonds8

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

4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 3487630) 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-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID3487630
Molecular FormulaC30H29F2N5O3S
Molecular Weight577.66 g/mol
Exact Mass577.20
IUPAC Name4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=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/h4-5,9-14,26,28,35H,6-8,15H2,1-3H3,(H,33,37,39)
InChIKeyZTLMTGVNSKVRLH-UHFFFAOYSA-N
XLogP6.03
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 3487630) is 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1CSc1nc(C)cc(C(F)F)n1.
What is the InChIKey of 4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is ZTLMTGVNSKVRLH-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/h4-5,9-14,26,28,35H,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-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 6.03, 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-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3487630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).