N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C22H18F3N7O3S — CID 171501363

IUPACN-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1cnc(S(C)(=O)=O)c(N(Cc2cnc3ccc(N)nc3c2)C(=O)c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H18F3N7O3S/c1-12-5-17(19(28-7-12)36(2,34)35)32(20(33)14-9-29-21(30-10-14)22(23,24)25)11-13-6-16-15(27-8-13)3-4-18(26)31-16/h3-10H,11H2,1-2H3,(H2,26,31)
InChIKeyXFZDWPQOMPKPOR-UHFFFAOYSA-N
MW517.49 g/mol
LogP2.97
Rot. Bonds5

About N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 171501363) has the molecular formula C22H18F3N7O3S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID171501363
Molecular FormulaC22H18F3N7O3S
Molecular Weight517.49 g/mol
Exact Mass517.11
IUPAC NameN-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1cnc(S(C)(=O)=O)c(N(Cc2cnc3ccc(N)nc3c2)C(=O)c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H18F3N7O3S/c1-12-5-17(19(28-7-12)36(2,34)35)32(20(33)14-9-29-21(30-10-14)22(23,24)25)11-13-6-16-15(27-8-13)3-4-18(26)31-16/h3-10H,11H2,1-2H3,(H2,26,31)
InChIKeyXFZDWPQOMPKPOR-UHFFFAOYSA-N
XLogP2.97
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 171501363) is N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is Cc1cnc(S(C)(=O)=O)c(N(Cc2cnc3ccc(N)nc3c2)C(=O)c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XFZDWPQOMPKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O3S/c1-12-5-17(19(28-7-12)36(2,34)35)32(20(33)14-9-29-21(30-10-14)22(23,24)25)11-13-6-16-15(27-8-13)3-4-18(26)31-16/h3-10H,11H2,1-2H3,(H2,26,31).
What are the key properties of N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-1,5-naphthyridin-3-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171501363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).