2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C22H14F9N7OS — CID 118545156

IUPAC2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3nc(C(F)(F)F)c(C(=O)NCC(F)(F)F)s3)C2)cc1C(F)(F)F
InChIInChI=1S/C22H14F9N7OS/c23-20(24,25)8-33-18(39)15-16(22(29,30)31)36-19(40-15)37-17-12-3-4-38(7-14(12)34-9-35-17)11-2-1-10(6-32)13(5-11)21(26,27)28/h1-2,5,9H,3-4,7-8H2,(H,33,39)(H,34,35,36,37)
InChIKeyUZCHMABSKIYPKN-UHFFFAOYSA-N
MW595.45 g/mol
LogP5.44
Rot. Bonds5

About 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 118545156) has the molecular formula C22H14F9N7OS and a molecular weight of 595.45 g/mol. Its IUPAC name is 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID118545156
Molecular FormulaC22H14F9N7OS
Molecular Weight595.45 g/mol
Exact Mass595.08
IUPAC Name2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3nc(C(F)(F)F)c(C(=O)NCC(F)(F)F)s3)C2)cc1C(F)(F)F
InChIInChI=1S/C22H14F9N7OS/c23-20(24,25)8-33-18(39)15-16(22(29,30)31)36-19(40-15)37-17-12-3-4-38(7-14(12)34-9-35-17)11-2-1-10(6-32)13(5-11)21(26,27)28/h1-2,5,9H,3-4,7-8H2,(H,33,39)(H,34,35,36,37)
InChIKeyUZCHMABSKIYPKN-UHFFFAOYSA-N
XLogP5.44
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 118545156) is 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is N#Cc1ccc(N2CCc3c(ncnc3Nc3nc(C(F)(F)F)c(C(=O)NCC(F)(F)F)s3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UZCHMABSKIYPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F9N7OS/c23-20(24,25)8-33-18(39)15-16(22(29,30)31)36-19(40-15)37-17-12-3-4-38(7-14(12)34-9-35-17)11-2-1-10(6-32)13(5-11)21(26,27)28/h1-2,5,9H,3-4,7-8H2,(H,33,39)(H,34,35,36,37).
What are the key properties of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 595.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118545156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).