[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate

C32H35FN6O5 — CID 163743311

IUPAC[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate
SMILESCCC(=O)C1C=CC(F)=C([C@@H]2CC2NC(=O)Nc2ccc(C#N)cn2)C1(C)OC(=O)c1cccc(NC(=O)C(N)C(C)C)c1
InChIInChI=1S/C32H35FN6O5/c1-5-25(40)22-10-11-23(33)27(21-14-24(21)38-31(43)39-26-12-9-18(15-34)16-36-26)32(22,4)44-30(42)19-7-6-8-20(13-19)37-29(41)28(35)17(2)3/h6-13,16-17,21-22,24,28H,5,14,35H2,1-4H3,(H,37,41)(H2,36,38,39,43)/t21-,22?,24?,28?,32?/m1/s1
InChIKeyLJQWRTGJBLULPQ-LKRSVGCYSA-N
MW602.67 g/mol
LogP4.39
Rot. Bonds10

About [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate

[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate (PubChem CID 163743311) has the molecular formula C32H35FN6O5 and a molecular weight of 602.67 g/mol. Its IUPAC name is [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate.

Molecular Properties

Compound Name[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate
PubChem CID163743311
Molecular FormulaC32H35FN6O5
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate
SMILESCCC(=O)C1C=CC(F)=C([C@@H]2CC2NC(=O)Nc2ccc(C#N)cn2)C1(C)OC(=O)c1cccc(NC(=O)C(N)C(C)C)c1
InChIInChI=1S/C32H35FN6O5/c1-5-25(40)22-10-11-23(33)27(21-14-24(21)38-31(43)39-26-12-9-18(15-34)16-36-26)32(22,4)44-30(42)19-7-6-8-20(13-19)37-29(41)28(35)17(2)3/h6-13,16-17,21-22,24,28H,5,14,35H2,1-4H3,(H,37,41)(H2,36,38,39,43)/t21-,22?,24?,28?,32?/m1/s1
InChIKeyLJQWRTGJBLULPQ-LKRSVGCYSA-N
XLogP4.39
TPSA176.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate with MolForge

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Related Compounds

[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 18400044
[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
CID 70157627
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 59921184
1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-methyl-3-propanoylphenyl)cyclopropyl]urea
CID 59074974
[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
CID 18400036
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
CID 18399996
1-(5-cyano-2-pyridinyl)-3-(3-methoxyphenyl)urea
CID 62353543
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 43708782
1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
CID 139931551

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate?
The IUPAC name of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate (CID 163743311) is [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate.
What is the SMILES notation for [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate?
The canonical SMILES for [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate is CCC(=O)C1C=CC(F)=C([C@@H]2CC2NC(=O)Nc2ccc(C#N)cn2)C1(C)OC(=O)c1cccc(NC(=O)C(N)C(C)C)c1.
What is the InChIKey of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate?
The InChIKey is LJQWRTGJBLULPQ-LKRSVGCYSA-N. The full InChI is InChI=1S/C32H35FN6O5/c1-5-25(40)22-10-11-23(33)27(21-14-24(21)38-31(43)39-26-12-9-18(15-34)16-36-26)32(22,4)44-30(42)19-7-6-8-20(13-19)37-29(41)28(35)17(2)3/h6-13,16-17,21-22,24,28H,5,14,35H2,1-4H3,(H,37,41)(H2,36,38,39,43)/t21-,22?,24?,28?,32?/m1/s1.
What are the key properties of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate?
[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate has a molecular weight of 602.67 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-1-methyl-6-propanoylcyclohexa-2,4-dien-1-yl] 3-[(2-amino-3-methylbutanoyl)amino]benzoate is sourced from PubChem (CID 163743311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).