trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C21H20ClF3N2O4 — CID 150767852

IUPACtrans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C21H20ClF3N2O4/c1-21(2,25)9-27(16-6-13(22)14(23)7-15(16)24)10-4-17(31-3)18(26-8-10)19(28)11-5-12(11)20(29)30/h4,6-8,11-12H,5,9H2,1-3H3,(H,29,30)/t11-,12-/m0/s1
InChIKeyJZFKFLDPMMIOEN-RYUDHWBXSA-N
MW456.85 g/mol
LogP4.81
Rot. Bonds8

About trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 150767852) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID150767852
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Nametrans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C21H20ClF3N2O4/c1-21(2,25)9-27(16-6-13(22)14(23)7-15(16)24)10-4-17(31-3)18(26-8-10)19(28)11-5-12(11)20(29)30/h4,6-8,11-12H,5,9H2,1-3H3,(H,29,30)/t11-,12-/m0/s1
InChIKeyJZFKFLDPMMIOEN-RYUDHWBXSA-N
XLogP4.81
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 150767852) is trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is JZFKFLDPMMIOEN-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c1-21(2,25)9-27(16-6-13(22)14(23)7-15(16)24)10-4-17(31-3)18(26-8-10)19(28)11-5-12(11)20(29)30/h4,6-8,11-12H,5,9H2,1-3H3,(H,29,30)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 456.85 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150767852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).