[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

C36H43FN4O5 — CID 121438748

IUPAC[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C36H43FN4O5/c1-35(2,3)46-33(43)40-36(20-27(37)21-36)26-14-12-25(13-15-26)32-30(24-8-6-5-7-9-24)19-28(22-38-32)39-31(42)18-23-10-16-29(17-11-23)41(4)34(44)45/h5-9,12-15,19,22-23,27,29H,10-11,16-18,20-21H2,1-4H3,(H,39,42)(H,40,43)(H,44,45)
InChIKeyQQLJNXARBSFOQT-UHFFFAOYSA-N
MW630.76 g/mol
LogP7.76
Rot. Bonds8

About [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121438748) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
PubChem CID121438748
Molecular FormulaC36H43FN4O5
Molecular Weight630.76 g/mol
Exact Mass630.32
IUPAC Name[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C36H43FN4O5/c1-35(2,3)46-33(43)40-36(20-27(37)21-36)26-14-12-25(13-15-26)32-30(24-8-6-5-7-9-24)19-28(22-38-32)39-31(42)18-23-10-16-29(17-11-23)41(4)34(44)45/h5-9,12-15,19,22-23,27,29H,10-11,16-18,20-21H2,1-4H3,(H,39,42)(H,40,43)(H,44,45)
InChIKeyQQLJNXARBSFOQT-UHFFFAOYSA-N
XLogP7.76
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121438748) is [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is QQLJNXARBSFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-35(2,3)46-33(43)40-36(20-27(37)21-36)26-14-12-25(13-15-26)32-30(24-8-6-5-7-9-24)19-28(22-38-32)39-31(42)18-23-10-16-29(17-11-23)41(4)34(44)45/h5-9,12-15,19,22-23,27,29H,10-11,16-18,20-21H2,1-4H3,(H,39,42)(H,40,43)(H,44,45).
What are the key properties of [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 630.76 g/mol, XLogP of 7.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121438748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).