[(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid

C25H26FN5O4 — CID 67606601

IUPAC[(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid
SMILESNC(=O)c1cc(CN(CC2C[C@@H]3CN(c4ccc(-c5ccc(F)cc5)cn4)C[C@@H]3C2)C(=O)O)on1
InChIInChI=1S/C25H26FN5O4/c26-20-4-1-16(2-5-20)17-3-6-23(28-10-17)30-12-18-7-15(8-19(18)13-30)11-31(25(33)34)14-21-9-22(24(27)32)29-35-21/h1-6,9-10,15,18-19H,7-8,11-14H2,(H2,27,32)(H,33,34)/t15?,18-,19+
InChIKeySSPWFMUMXNCDCK-QNBRMCRTSA-N
MW479.51 g/mol
LogP3.62
Rot. Bonds7

About [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid

[(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid (PubChem CID 67606601) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid
PubChem CID67606601
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name[(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid
SMILESNC(=O)c1cc(CN(CC2C[C@@H]3CN(c4ccc(-c5ccc(F)cc5)cn4)C[C@@H]3C2)C(=O)O)on1
InChIInChI=1S/C25H26FN5O4/c26-20-4-1-16(2-5-20)17-3-6-23(28-10-17)30-12-18-7-15(8-19(18)13-30)11-31(25(33)34)14-21-9-22(24(27)32)29-35-21/h1-6,9-10,15,18-19H,7-8,11-14H2,(H2,27,32)(H,33,34)/t15?,18-,19+
InChIKeySSPWFMUMXNCDCK-QNBRMCRTSA-N
XLogP3.62
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid with MolForge

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Related Compounds

(3-carbamoyl-1,2-oxazol-5-yl)methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
CID 46853375
(3-carbamoyl-1,2-oxazol-5-yl)methyl-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamic acid;[7-(6-fluoroquinolin-2-yl)-7-azaspiro[3.5]nonan-2-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid
CID 161186156
5-[[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid
CID 68763472
5-(4-fluorophenyl)pyridine-2-carboxamide
CID 150496667
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate
CID 58574942
(2-amino-2-oxoethyl) 3-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]propanoate
CID 58032759
[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid
CID 67607716
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-[2-[2-(5-bromo-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]carbamate
CID 151368384
(2-amino-2-oxoethyl) N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 68574069
6-[[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-2-methylpyrimidine-4-carboxamide
CID 125020264
1-(5-fluoro-2-pyridinyl)azetidin-3-amine
CID 63759054
2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110532

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid?
The IUPAC name of [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid (CID 67606601) is [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid.
What is the SMILES notation for [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid?
The canonical SMILES for [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid is NC(=O)c1cc(CN(CC2C[C@@H]3CN(c4ccc(-c5ccc(F)cc5)cn4)C[C@@H]3C2)C(=O)O)on1.
What is the InChIKey of [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid?
The InChIKey is SSPWFMUMXNCDCK-QNBRMCRTSA-N. The full InChI is InChI=1S/C25H26FN5O4/c26-20-4-1-16(2-5-20)17-3-6-23(28-10-17)30-12-18-7-15(8-19(18)13-30)11-31(25(33)34)14-21-9-22(24(27)32)29-35-21/h1-6,9-10,15,18-19H,7-8,11-14H2,(H2,27,32)(H,33,34)/t15?,18-,19+.
What are the key properties of [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid?
[(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid has a molecular weight of 479.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[5-(4-fluorophenyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl-[(3-carbamoyl-1,2-oxazol-5-yl)methyl]carbamic acid is sourced from PubChem (CID 67606601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).