tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate

C24H25ClF5N3O4 — CID 87959620

IUPACtert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate
SMILESCC(C)(C)OC(=O)C(Oc1cc(NC(=O)c2cccnc2Cl)ccc1C(F)(F)C(F)(F)F)C1CCCN1
InChIInChI=1S/C24H25ClF5N3O4/c1-22(2,3)37-21(35)18(16-7-5-10-31-16)36-17-12-13(8-9-15(17)23(26,27)24(28,29)30)33-20(34)14-6-4-11-32-19(14)25/h4,6,8-9,11-12,16,18,31H,5,7,10H2,1-3H3,(H,33,34)
InChIKeyQSTSOTIZXXYEAG-UHFFFAOYSA-N
MW549.92 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate

tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate (PubChem CID 87959620) has the molecular formula C24H25ClF5N3O4 and a molecular weight of 549.92 g/mol. Its IUPAC name is tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate
PubChem CID87959620
Molecular FormulaC24H25ClF5N3O4
Molecular Weight549.92 g/mol
Exact Mass549.15
IUPAC Nametert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate
SMILESCC(C)(C)OC(=O)C(Oc1cc(NC(=O)c2cccnc2Cl)ccc1C(F)(F)C(F)(F)F)C1CCCN1
InChIInChI=1S/C24H25ClF5N3O4/c1-22(2,3)37-21(35)18(16-7-5-10-31-16)36-17-12-13(8-9-15(17)23(26,27)24(28,29)30)33-20(34)14-6-4-11-32-19(14)25/h4,6,8-9,11-12,16,18,31H,5,7,10H2,1-3H3,(H,33,34)
InChIKeyQSTSOTIZXXYEAG-UHFFFAOYSA-N
XLogP5.48
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid
CID 158218178
2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
CID 87620615
2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide;molecular hydrogen
CID 159469291
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
CID 59997005
tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 87108248
N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959100
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-[3-chloro-4-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 26901535
2-chloro-N-(4-ethoxy-3-fluorophenyl)pyridine-3-carboxamide
CID 115588705
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
CID 90983226
2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 87832771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate?
The IUPAC name of tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate (CID 87959620) is tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate.
What is the SMILES notation for tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate?
The canonical SMILES for tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate is CC(C)(C)OC(=O)C(Oc1cc(NC(=O)c2cccnc2Cl)ccc1C(F)(F)C(F)(F)F)C1CCCN1.
What is the InChIKey of tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate?
The InChIKey is QSTSOTIZXXYEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF5N3O4/c1-22(2,3)37-21(35)18(16-7-5-10-31-16)36-17-12-13(8-9-15(17)23(26,27)24(28,29)30)33-20(34)14-6-4-11-32-19(14)25/h4,6,8-9,11-12,16,18,31H,5,7,10H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate?
tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate has a molecular weight of 549.92 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate is sourced from PubChem (CID 87959620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).