[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C33H34FN5O6 — CID 59921184

IUPAC[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCCC(=O)c1ccc(F)c([C@@H]2CC2NC(=O)Nc2ccc(C#N)cn2)c1OC(=O)c1cccc(N(CC)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H34FN5O6/c1-6-26(40)22-12-13-24(34)28(23-16-25(23)37-31(42)38-27-14-11-19(17-35)18-36-27)29(22)44-30(41)20-9-8-10-21(15-20)39(7-2)32(43)45-33(3,4)5/h8-15,18,23,25H,6-7,16H2,1-5H3,(H2,36,37,38,42)/t23-,25?/m1/s1
InChIKeyQPMIGRDDZRGASW-XQZUBTRRSA-N
MW615.66 g/mol
LogP6.34
Rot. Bonds9

About [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 59921184) has the molecular formula C33H34FN5O6 and a molecular weight of 615.66 g/mol. Its IUPAC name is [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Name[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID59921184
Molecular FormulaC33H34FN5O6
Molecular Weight615.66 g/mol
Exact Mass615.25
IUPAC Name[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCCC(=O)c1ccc(F)c([C@@H]2CC2NC(=O)Nc2ccc(C#N)cn2)c1OC(=O)c1cccc(N(CC)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H34FN5O6/c1-6-26(40)22-12-13-24(34)28(23-16-25(23)37-31(42)38-27-14-11-19(17-35)18-36-27)29(22)44-30(41)20-9-8-10-21(15-20)39(7-2)32(43)45-33(3,4)5/h8-15,18,23,25H,6-7,16H2,1-5H3,(H2,36,37,38,42)/t23-,25?/m1/s1
InChIKeyQPMIGRDDZRGASW-XQZUBTRRSA-N
XLogP6.34
TPSA150.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 59921184) is [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CCC(=O)c1ccc(F)c([C@@H]2CC2NC(=O)Nc2ccc(C#N)cn2)c1OC(=O)c1cccc(N(CC)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is QPMIGRDDZRGASW-XQZUBTRRSA-N. The full InChI is InChI=1S/C33H34FN5O6/c1-6-26(40)22-12-13-24(34)28(23-16-25(23)37-31(42)38-27-14-11-19(17-35)18-36-27)29(22)44-30(41)20-9-8-10-21(15-20)39(7-2)32(43)45-33(3,4)5/h8-15,18,23,25H,6-7,16H2,1-5H3,(H2,36,37,38,42)/t23-,25?/m1/s1.
What are the key properties of [2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 615.66 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 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-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 59921184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).