(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide

C26H24ClF4N5O3 — CID 161078434

IUPAC(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide
SMILESCNc1cncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)c1
InChIInChI=1S/C26H24ClF4N5O3/c1-32-16-7-15(10-33-11-16)22(37)9-25(5-6-39-14-25)24(38)35-13-21-19(27)8-17(12-34-21)36-23-18(26(29,30)31)3-2-4-20(23)28/h2-4,7-8,10-12,32,36H,5-6,9,13-14H2,1H3,(H,35,38)/t25-/m0/s1
InChIKeyUFOZNXKRACAWJV-VWLOTQADSA-N
MW565.96 g/mol
LogP5.37
Rot. Bonds9

About (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide

(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide (PubChem CID 161078434) has the molecular formula C26H24ClF4N5O3 and a molecular weight of 565.96 g/mol. Its IUPAC name is (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide
PubChem CID161078434
Molecular FormulaC26H24ClF4N5O3
Molecular Weight565.96 g/mol
Exact Mass565.15
IUPAC Name(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide
SMILESCNc1cncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)c1
InChIInChI=1S/C26H24ClF4N5O3/c1-32-16-7-15(10-33-11-16)22(37)9-25(5-6-39-14-25)24(38)35-13-21-19(27)8-17(12-34-21)36-23-18(26(29,30)31)3-2-4-20(23)28/h2-4,7-8,10-12,32,36H,5-6,9,13-14H2,1H3,(H,35,38)/t25-/m0/s1
InChIKeyUFOZNXKRACAWJV-VWLOTQADSA-N
XLogP5.37
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.96
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide (CID 161078434) is (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide is CNc1cncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)c1.
What is the InChIKey of (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide?
The InChIKey is UFOZNXKRACAWJV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24ClF4N5O3/c1-32-16-7-15(10-33-11-16)22(37)9-25(5-6-39-14-25)24(38)35-13-21-19(27)8-17(12-34-21)36-23-18(26(29,30)31)3-2-4-20(23)28/h2-4,7-8,10-12,32,36H,5-6,9,13-14H2,1H3,(H,35,38)/t25-/m0/s1.
What are the key properties of (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide?
(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide has a molecular weight of 565.96 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide is sourced from PubChem (CID 161078434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).