2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid

C22H21ClF5N3O4 — CID 158218178

IUPAC2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(C(Oc1cc(NC(=O)c2cccnc2Cl)ccc1C(F)(F)C(F)(F)F)C(=O)O)N1CCCC1
InChIInChI=1S/C22H21ClF5N3O4/c1-12(31-9-2-3-10-31)17(20(33)34)35-16-11-13(6-7-15(16)21(24,25)22(26,27)28)30-19(32)14-5-4-8-29-18(14)23/h4-8,11-12,17H,2-3,9-10H2,1H3,(H,30,32)(H,33,34)
InChIKeyGCXOHBKEQYQGPI-UHFFFAOYSA-N
MW521.87 g/mol
LogP4.96
Rot. Bonds8

About 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid

2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 158218178) has the molecular formula C22H21ClF5N3O4 and a molecular weight of 521.87 g/mol. Its IUPAC name is 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid
PubChem CID158218178
Molecular FormulaC22H21ClF5N3O4
Molecular Weight521.87 g/mol
Exact Mass521.11
IUPAC Name2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(C(Oc1cc(NC(=O)c2cccnc2Cl)ccc1C(F)(F)C(F)(F)F)C(=O)O)N1CCCC1
InChIInChI=1S/C22H21ClF5N3O4/c1-12(31-9-2-3-10-31)17(20(33)34)35-16-11-13(6-7-15(16)21(24,25)22(26,27)28)30-19(32)14-5-4-8-29-18(14)23/h4-8,11-12,17H,2-3,9-10H2,1H3,(H,30,32)(H,33,34)
InChIKeyGCXOHBKEQYQGPI-UHFFFAOYSA-N
XLogP4.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
CID 87620615
tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate
CID 87959620
N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959100
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 26901535
2-chloro-N-(3-hydroxy-4-methoxyphenyl)pyridine-3-carboxamide
CID 60637342
2-chloro-N-(4-methoxy-3-methylphenyl)pyridine-3-carboxamide
CID 61072257
N-(3-chloro-4-propan-2-yloxyphenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 39584681
2-chloro-N-(4-ethoxy-3-fluorophenyl)pyridine-3-carboxamide
CID 115588705
N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959098
2-chloro-N-(2-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 61053126
3-chloro-5-[(2-chloropyridine-3-carbonyl)amino]benzoic acid
CID 103791300
2-chloro-N-(1-methyl-6-oxo-3-pyridinyl)pyridine-3-carboxamide
CID 61041355

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid (CID 158218178) is 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid is CC(C(Oc1cc(NC(=O)c2cccnc2Cl)ccc1C(F)(F)C(F)(F)F)C(=O)O)N1CCCC1.
What is the InChIKey of 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is GCXOHBKEQYQGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N3O4/c1-12(31-9-2-3-10-31)17(20(33)34)35-16-11-13(6-7-15(16)21(24,25)22(26,27)28)30-19(32)14-5-4-8-29-18(14)23/h4-8,11-12,17H,2-3,9-10H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid?
2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 521.87 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 158218178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).