5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide

C22H21BrF3N5OS — CID 163229265

IUPAC5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccccc34)C2)n1
InChIInChI=1S/C22H21BrF3N5OS/c1-33-21-27-11-15(23)19(31-21)20(32)29-13-6-4-5-12(9-13)28-17-10-18(22(24,25)26)30-16-8-3-2-7-14(16)17/h2-3,7-8,10-13H,4-6,9H2,1H3,(H,28,30)(H,29,32)/t12-,13+/m0/s1
InChIKeyLINZYILYKPBPRN-QWHCGFSZSA-N
MW540.41 g/mol
LogP5.68
Rot. Bonds5

About 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide

5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide (PubChem CID 163229265) has the molecular formula C22H21BrF3N5OS and a molecular weight of 540.41 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide
PubChem CID163229265
Molecular FormulaC22H21BrF3N5OS
Molecular Weight540.41 g/mol
Exact Mass539.06
IUPAC Name5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccccc34)C2)n1
InChIInChI=1S/C22H21BrF3N5OS/c1-33-21-27-11-15(23)19(31-21)20(32)29-13-6-4-5-12(9-13)28-17-10-18(22(24,25)26)30-16-8-3-2-7-14(16)17/h2-3,7-8,10-13H,4-6,9H2,1H3,(H,28,30)(H,29,32)/t12-,13+/m0/s1
InChIKeyLINZYILYKPBPRN-QWHCGFSZSA-N
XLogP5.68
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide (CID 163229265) is 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide is CSc1ncc(Br)c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccccc34)C2)n1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide?
The InChIKey is LINZYILYKPBPRN-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H21BrF3N5OS/c1-33-21-27-11-15(23)19(31-21)20(32)29-13-6-4-5-12(9-13)28-17-10-18(22(24,25)26)30-16-8-3-2-7-14(16)17/h2-3,7-8,10-13H,4-6,9H2,1H3,(H,28,30)(H,29,32)/t12-,13+/m0/s1.
What are the key properties of 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide?
5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide has a molecular weight of 540.41 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 163229265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).