5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid

C21H22F2N2O5 — CID 122634516

IUPAC5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(C(=O)O)cc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H22F2N2O5/c1-21(2,3)30-20(28)25-7-6-14(11-25)29-18-15(8-13(10-24-18)19(26)27)12-4-5-16(22)17(23)9-12/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,26,27)/t14-/m0/s1
InChIKeyACXHUXANOJUJAA-AWEZNQCLSA-N
MW420.41 g/mol
LogP4.11
Rot. Bonds4

About 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid

5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid (PubChem CID 122634516) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
PubChem CID122634516
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(C(=O)O)cc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H22F2N2O5/c1-21(2,3)30-20(28)25-7-6-14(11-25)29-18-15(8-13(10-24-18)19(26)27)12-4-5-16(22)17(23)9-12/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,26,27)/t14-/m0/s1
InChIKeyACXHUXANOJUJAA-AWEZNQCLSA-N
XLogP4.11
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 122634510
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 122623355

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid (CID 122634516) is 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](Oc2ncc(C(=O)O)cc2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid?
The InChIKey is ACXHUXANOJUJAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-21(2,3)30-20(28)25-7-6-14(11-25)29-18-15(8-13(10-24-18)19(26)27)12-4-5-16(22)17(23)9-12/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid?
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid has a molecular weight of 420.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid is sourced from PubChem (CID 122634516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).