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

C21H21ClF2N2O4 — CID 155564396

IUPACtrans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(2-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)C)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C21H21ClF2N2O4/c1-10(2)9-26(17-6-14(22)15(23)7-16(17)24)11-4-18(30-3)19(25-8-11)20(27)12-5-13(12)21(28)29/h4,6-8,10,12-13H,5,9H2,1-3H3,(H,28,29)/t12-,13-/m0/s1
InChIKeyFTLLETYQIDJYGU-STQMWFEESA-N
MW438.86 g/mol
LogP4.72
Rot. Bonds8

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

trans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(2-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 155564396) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(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-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID155564396
Molecular FormulaC21H21ClF2N2O4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Nametrans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(2-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)C)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C21H21ClF2N2O4/c1-10(2)9-26(17-6-14(22)15(23)7-16(17)24)11-4-18(30-3)19(25-8-11)20(27)12-5-13(12)21(28)29/h4,6-8,10,12-13H,5,9H2,1-3H3,(H,28,29)/t12-,13-/m0/s1
InChIKeyFTLLETYQIDJYGU-STQMWFEESA-N
XLogP4.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 54.72
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-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-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 155564396) is trans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(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-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-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC(C)C)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-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is FTLLETYQIDJYGU-STQMWFEESA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c1-10(2)9-26(17-6-14(22)15(23)7-16(17)24)11-4-18(30-3)19(25-8-11)20(27)12-5-13(12)21(28)29/h4,6-8,10,12-13H,5,9H2,1-3H3,(H,28,29)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(2-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(2-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 438.86 g/mol, XLogP of 4.72, 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-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155564396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).