propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C28H34FN5O4 — CID 46909996

IUPACpropan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1
InChIInChI=1S/C28H34FN5O4/c1-18(2)37-28(36)33-12-9-23(10-13-33)38-26-8-7-21(17-32-26)19-5-6-20(24(29)14-19)15-25(31)27(35)34-11-3-4-22(34)16-30/h5-8,14,17-18,22-23,25H,3-4,9-13,15,31H2,1-2H3/t22-,25-/m0/s1
InChIKeyXASCCKDADCLJQF-DHLKQENFSA-N
MW523.61 g/mol
LogP3.66
Rot. Bonds7

About propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 46909996) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID46909996
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Namepropan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1
InChIInChI=1S/C28H34FN5O4/c1-18(2)37-28(36)33-12-9-23(10-13-33)38-26-8-7-21(17-32-26)19-5-6-20(24(29)14-19)15-25(31)27(35)34-11-3-4-22(34)16-30/h5-8,14,17-18,22-23,25H,3-4,9-13,15,31H2,1-2H3/t22-,25-/m0/s1
InChIKeyXASCCKDADCLJQF-DHLKQENFSA-N
XLogP3.66
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

6-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methoxy)nicotinonitrile
CID 45268417
2-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methoxy)isonicotinonitrile
CID 45272664
4-[(3R,4R)-1-[2-(4-aminocyclohexyl)acetyl]-4-(6-methoxy-3-pyridinyl)pyrrolidin-3-yl]benzonitrile
CID 137635741
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471798
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471803
Tert-butyl 4-[cyclopropyl-[4-(6-ethoxy-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate
CID 89995617
(2S,4R)-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165138499
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 167188772
4-[(3R,4R)-4-(6-methoxy-3-pyridinyl)-1-(2-piperidin-3-ylacetyl)pyrrolidin-3-yl]benzonitrile
CID 137647789
(2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide
CID 127026969
N,N-dimethyl-4-[6-[1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)piperidin-4-yl]oxy-3-pyridinyl]benzamide
CID 172437277
(2S)-1-[2-[4-(6-phenylmethoxy-3-pyridinyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 178303530

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 46909996) is propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is XASCCKDADCLJQF-DHLKQENFSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-18(2)37-28(36)33-12-9-23(10-13-33)38-26-8-7-21(17-32-26)19-5-6-20(24(29)14-19)15-25(31)27(35)34-11-3-4-22(34)16-30/h5-8,14,17-18,22-23,25H,3-4,9-13,15,31H2,1-2H3/t22-,25-/m0/s1.
What are the key properties of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 46909996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).