(3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide

C24H20ClF4N5O4 — CID 161353057

IUPAC(3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide
SMILESO=C(C[C@@]1(C(=O)NCc2ncc(Nc3ccc(Cl)cc3C(F)(F)F)cc2F)CCOC1)c1cn[nH]c(=O)c1
InChIInChI=1S/C24H20ClF4N5O4/c25-14-1-2-18(16(6-14)24(27,28)29)33-15-7-17(26)19(30-10-15)11-31-22(37)23(3-4-38-12-23)8-20(35)13-5-21(36)34-32-9-13/h1-2,5-7,9-10,33H,3-4,8,11-12H2,(H,31,37)(H,34,36)/t23-/m0/s1
InChIKeyZDDQYBZIEQNFNV-QHCPKHFHSA-N
MW553.90 g/mol
LogP4.02
Rot. Bonds8

About (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide

(3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide (PubChem CID 161353057) has the molecular formula C24H20ClF4N5O4 and a molecular weight of 553.90 g/mol. Its IUPAC name is (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide
PubChem CID161353057
Molecular FormulaC24H20ClF4N5O4
Molecular Weight553.90 g/mol
Exact Mass553.11
IUPAC Name(3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide
SMILESO=C(C[C@@]1(C(=O)NCc2ncc(Nc3ccc(Cl)cc3C(F)(F)F)cc2F)CCOC1)c1cn[nH]c(=O)c1
InChIInChI=1S/C24H20ClF4N5O4/c25-14-1-2-18(16(6-14)24(27,28)29)33-15-7-17(26)19(30-10-15)11-31-22(37)23(3-4-38-12-23)8-20(35)13-5-21(36)34-32-9-13/h1-2,5-7,9-10,33H,3-4,8,11-12H2,(H,31,37)(H,34,36)/t23-/m0/s1
InChIKeyZDDQYBZIEQNFNV-QHCPKHFHSA-N
XLogP4.02
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.90
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide (CID 161353057) is (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide is O=C(C[C@@]1(C(=O)NCc2ncc(Nc3ccc(Cl)cc3C(F)(F)F)cc2F)CCOC1)c1cn[nH]c(=O)c1.
What is the InChIKey of (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide?
The InChIKey is ZDDQYBZIEQNFNV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20ClF4N5O4/c25-14-1-2-18(16(6-14)24(27,28)29)33-15-7-17(26)19(30-10-15)11-31-22(37)23(3-4-38-12-23)8-20(35)13-5-21(36)34-32-9-13/h1-2,5-7,9-10,33H,3-4,8,11-12H2,(H,31,37)(H,34,36)/t23-/m0/s1.
What are the key properties of (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide?
(3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide has a molecular weight of 553.90 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]-3-[2-oxo-2-(6-oxo-1H-pyridazin-4-yl)ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 161353057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).