N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide

C26H28F3N5O3S — CID 135332695

IUPACN-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CCN(c2nccc(C(F)(F)F)n2)C3C(C)C)cc1
InChIInChI=1S/C26H28F3N5O3S/c1-4-38(36,37)20-7-5-17(6-8-20)14-32-24(35)19-13-18-10-12-34(23(16(2)3)22(18)31-15-19)25-30-11-9-21(33-25)26(27,28)29/h5-9,11,13,15-16,23H,4,10,12,14H2,1-3H3,(H,32,35)
InChIKeyKCSIAAHXKGLWQU-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.37
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide (PubChem CID 135332695) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
PubChem CID135332695
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CCN(c2nccc(C(F)(F)F)n2)C3C(C)C)cc1
InChIInChI=1S/C26H28F3N5O3S/c1-4-38(36,37)20-7-5-17(6-8-20)14-32-24(35)19-13-18-10-12-34(23(16(2)3)22(18)31-15-19)25-30-11-9-21(33-25)26(27,28)29/h5-9,11,13,15-16,23H,4,10,12,14H2,1-3H3,(H,32,35)
InChIKeyKCSIAAHXKGLWQU-UHFFFAOYSA-N
XLogP4.37
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide (CID 135332695) is N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CCN(c2nccc(C(F)(F)F)n2)C3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
The InChIKey is KCSIAAHXKGLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-4-38(36,37)20-7-5-17(6-8-20)14-32-24(35)19-13-18-10-12-34(23(16(2)3)22(18)31-15-19)25-30-11-9-21(33-25)26(27,28)29/h5-9,11,13,15-16,23H,4,10,12,14H2,1-3H3,(H,32,35).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 135332695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).