(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C38H34F8N6O4S — CID 146624869

IUPAC(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C38H34F8N6O4S/c1-20-15-28(51(18-22-5-9-24(55-3)10-6-22)19-23-7-11-25(56-4)12-8-23)47-33(30(20)37(41,42)43)29-27(57-38(44,45)46)16-26-32(31(29)39)48-35(40)49-34(26)52-14-13-50(36(53)54)17-21(52)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,53,54)/t21-/m0/s1
InChIKeyQMNRLARDFKJEPF-NRFANRHFSA-N
MW822.78 g/mol
LogP9.32
Rot. Bonds10

About (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146624869) has the molecular formula C38H34F8N6O4S and a molecular weight of 822.78 g/mol. Its IUPAC name is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146624869
Molecular FormulaC38H34F8N6O4S
Molecular Weight822.78 g/mol
Exact Mass822.22
IUPAC Name(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
InChIInChI=1S/C38H34F8N6O4S/c1-20-15-28(51(18-22-5-9-24(55-3)10-6-22)19-23-7-11-25(56-4)12-8-23)47-33(30(20)37(41,42)43)29-27(57-38(44,45)46)16-26-32(31(29)39)48-35(40)49-34(26)52-14-13-50(36(53)54)17-21(52)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,53,54)/t21-/m0/s1
InChIKeyQMNRLARDFKJEPF-NRFANRHFSA-N
XLogP9.32
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.78
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146624869) is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(SC(F)(F)F)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(F)nc4c3F)n2)cc1.
What is the InChIKey of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is QMNRLARDFKJEPF-NRFANRHFSA-N. The full InChI is InChI=1S/C38H34F8N6O4S/c1-20-15-28(51(18-22-5-9-24(55-3)10-6-22)19-23-7-11-25(56-4)12-8-23)47-33(30(20)37(41,42)43)29-27(57-38(44,45)46)16-26-32(31(29)39)48-35(40)49-34(26)52-14-13-50(36(53)54)17-21(52)2/h5-12,15-16,21H,13-14,17-19H2,1-4H3,(H,53,54)/t21-/m0/s1.
What are the key properties of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 822.78 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146624869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).