2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C22H20ClF3N2O4 — CID 126961660

IUPAC2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(c2ccc(Cl)cc2)C(C2CC2)C(F)(F)F)cnc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C22H20ClF3N2O4/c1-32-17-8-14(10-27-18(17)19(29)15-9-16(15)21(30)31)28(13-6-4-12(23)5-7-13)20(11-2-3-11)22(24,25)26/h4-8,10-11,15-16,20H,2-3,9H2,1H3,(H,30,31)
InChIKeyLWAUMGSKFOFDCB-UHFFFAOYSA-N
MW468.86 g/mol
LogP5.13
Rot. Bonds8

About 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 126961660) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID126961660
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Name2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(c2ccc(Cl)cc2)C(C2CC2)C(F)(F)F)cnc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C22H20ClF3N2O4/c1-32-17-8-14(10-27-18(17)19(29)15-9-16(15)21(30)31)28(13-6-4-12(23)5-7-13)20(11-2-3-11)22(24,25)26/h4-8,10-11,15-16,20H,2-3,9H2,1H3,(H,30,31)
InChIKeyLWAUMGSKFOFDCB-UHFFFAOYSA-N
XLogP5.13
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 126961660) is 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(c2ccc(Cl)cc2)C(C2CC2)C(F)(F)F)cnc1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is LWAUMGSKFOFDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-32-17-8-14(10-27-18(17)19(29)15-9-16(15)21(30)31)28(13-6-4-12(23)5-7-13)20(11-2-3-11)22(24,25)26/h4-8,10-11,15-16,20H,2-3,9H2,1H3,(H,30,31).
What are the key properties of 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.86 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-N-(1-cyclopropyl-2,2,2-trifluoroethyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126961660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).