tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate

C34H43FN2O6 — CID 175101236

IUPACtert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(F)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CC1c1ccccc1
InChIInChI=1S/C34H43FN2O6/c1-31(2,3)41-28(38)25-19-21-34(35,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(36-24)37(29(39)42-32(4,5)6)30(40)43-33(7,8)9/h10-17,25-26H,19,21-22H2,1-9H3
InChIKeyNYBTUGBVPGCKOP-UHFFFAOYSA-N
MW594.72 g/mol
LogP7.74
Rot. Bonds3

About tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate

tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate (PubChem CID 175101236) has the molecular formula C34H43FN2O6 and a molecular weight of 594.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
PubChem CID175101236
Molecular FormulaC34H43FN2O6
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Nametert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(F)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CC1c1ccccc1
InChIInChI=1S/C34H43FN2O6/c1-31(2,3)41-28(38)25-19-21-34(35,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(36-24)37(29(39)42-32(4,5)6)30(40)43-33(7,8)9/h10-17,25-26H,19,21-22H2,1-9H3
InChIKeyNYBTUGBVPGCKOP-UHFFFAOYSA-N
XLogP7.74
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate (CID 175101236) is tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(F)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CC1c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
The InChIKey is NYBTUGBVPGCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O6/c1-31(2,3)41-28(38)25-19-21-34(35,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(36-24)37(29(39)42-32(4,5)6)30(40)43-33(7,8)9/h10-17,25-26H,19,21-22H2,1-9H3.
What are the key properties of tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate?
tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate has a molecular weight of 594.72 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 175101236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).