[(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid

C19H19F2N3O3 — CID 142710891

IUPAC[(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(-c2ccc(F)nc2)cc1F)C(=O)N1CCCC1
InChIInChI=1S/C19H19F2N3O3/c20-15-9-12(14-5-6-17(21)22-11-14)3-4-13(15)10-16(23-19(26)27)18(25)24-7-1-2-8-24/h3-6,9,11,16,23H,1-2,7-8,10H2,(H,26,27)/t16-/m0/s1
InChIKeyMLQRKSBJEBBSNR-INIZCTEOSA-N
MW375.38 g/mol
LogP2.83
Rot. Bonds5

About [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid

[(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid (PubChem CID 142710891) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
PubChem CID142710891
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(-c2ccc(F)nc2)cc1F)C(=O)N1CCCC1
InChIInChI=1S/C19H19F2N3O3/c20-15-9-12(14-5-6-17(21)22-11-14)3-4-13(15)10-16(23-19(26)27)18(25)24-7-1-2-8-24/h3-6,9,11,16,23H,1-2,7-8,10H2,(H,26,27)/t16-/m0/s1
InChIKeyMLQRKSBJEBBSNR-INIZCTEOSA-N
XLogP2.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-piperidin-1-yl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]carbamic acid
CID 146224363
[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 142710930
propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 66822851
propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 91017501
1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
CID 66823029
1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
CID 66822464
1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one
CID 90942408
2,4-difluoro-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51130305
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
2-(aminomethyl)-3-(2,4-difluorophenyl)-1-piperidin-1-ylpropan-1-one
CID 62082608
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379481
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379582

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid (CID 142710891) is [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(-c2ccc(F)nc2)cc1F)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The InChIKey is MLQRKSBJEBBSNR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c20-15-9-12(14-5-6-17(21)22-11-14)3-4-13(15)10-16(23-19(26)27)18(25)24-7-1-2-8-24/h3-6,9,11,16,23H,1-2,7-8,10H2,(H,26,27)/t16-/m0/s1.
What are the key properties of [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
[(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid has a molecular weight of 375.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 142710891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).