N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

C21H18F3N5OS — CID 140787398

IUPACN-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESCSc1ncc2c(n1)CCN(c1c(NC(=O)c3ccncc3)cccc1C(F)(F)F)C2
InChIInChI=1S/C21H18F3N5OS/c1-31-20-26-11-14-12-29(10-7-16(14)28-20)18-15(21(22,23)24)3-2-4-17(18)27-19(30)13-5-8-25-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,27,30)
InChIKeyFECRCXCEGRXUJH-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.43
Rot. Bonds4

About N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide (PubChem CID 140787398) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
PubChem CID140787398
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC NameN-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESCSc1ncc2c(n1)CCN(c1c(NC(=O)c3ccncc3)cccc1C(F)(F)F)C2
InChIInChI=1S/C21H18F3N5OS/c1-31-20-26-11-14-12-29(10-7-16(14)28-20)18-15(21(22,23)24)3-2-4-17(18)27-19(30)13-5-8-25-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,27,30)
InChIKeyFECRCXCEGRXUJH-UHFFFAOYSA-N
XLogP4.43
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 71735692
N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756505
2-piperidin-1-yl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46329752
2-methylsulfanyl-6-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911426
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109284203
N-(2-methylsulfanylphenyl)pyridine-4-carboxamide
CID 1244343
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147150
N-(2-tert-butylphenyl)pyridine-4-carboxamide
CID 2446338
4-(4-methylpiperazin-1-yl)-N-quinolin-8-yl-3-(trifluoromethyl)benzamide
CID 171512798
N-(2,3-difluorophenyl)pyridine-4-carboxamide
CID 47450883
2-(3-methylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 122149926

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide (CID 140787398) is N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide is CSc1ncc2c(n1)CCN(c1c(NC(=O)c3ccncc3)cccc1C(F)(F)F)C2.
What is the InChIKey of N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The InChIKey is FECRCXCEGRXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-31-20-26-11-14-12-29(10-7-16(14)28-20)18-15(21(22,23)24)3-2-4-17(18)27-19(30)13-5-8-25-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,27,30).
What are the key properties of N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 140787398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).