(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide

C26H25F4N5O4 — CID 159871556

IUPAC(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
SMILESCOc1ncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4ccc(C)cc4C(F)(F)F)cc3F)CCOC2)cn1
InChIInChI=1S/C26H25F4N5O4/c1-15-3-4-20(18(7-15)26(28,29)30)35-17-8-19(27)21(31-12-17)13-32-23(37)25(5-6-39-14-25)9-22(36)16-10-33-24(38-2)34-11-16/h3-4,7-8,10-12,35H,5-6,9,13-14H2,1-2H3,(H,32,37)/t25-/m0/s1
InChIKeyNSKLXGLFXWXTIG-VWLOTQADSA-N
MW547.51 g/mol
LogP4.39
Rot. Bonds9

About (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide

(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide (PubChem CID 159871556) has the molecular formula C26H25F4N5O4 and a molecular weight of 547.51 g/mol. Its IUPAC name is (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
PubChem CID159871556
Molecular FormulaC26H25F4N5O4
Molecular Weight547.51 g/mol
Exact Mass547.18
IUPAC Name(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
SMILESCOc1ncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4ccc(C)cc4C(F)(F)F)cc3F)CCOC2)cn1
InChIInChI=1S/C26H25F4N5O4/c1-15-3-4-20(18(7-15)26(28,29)30)35-17-8-19(27)21(31-12-17)13-32-23(37)25(5-6-39-14-25)9-22(36)16-10-33-24(38-2)34-11-16/h3-4,7-8,10-12,35H,5-6,9,13-14H2,1-2H3,(H,32,37)/t25-/m0/s1
InChIKeyNSKLXGLFXWXTIG-VWLOTQADSA-N
XLogP4.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide (CID 159871556) is (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide is COc1ncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4ccc(C)cc4C(F)(F)F)cc3F)CCOC2)cn1.
What is the InChIKey of (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?
The InChIKey is NSKLXGLFXWXTIG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F4N5O4/c1-15-3-4-20(18(7-15)26(28,29)30)35-17-8-19(27)21(31-12-17)13-32-23(37)25(5-6-39-14-25)9-22(36)16-10-33-24(38-2)34-11-16/h3-4,7-8,10-12,35H,5-6,9,13-14H2,1-2H3,(H,32,37)/t25-/m0/s1.
What are the key properties of (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?
(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide has a molecular weight of 547.51 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide is sourced from PubChem (CID 159871556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).