[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

C31H35FN4O3 — CID 121438743

About [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121438743) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
• PubChem CID: 121438743
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C31H35FN4O3/c1-36(30(38)39)26-13-7-20(8-14-26)15-28(37)35-25-16-27(21-5-3-2-4-6-21)29(34-19-25)22-9-11-23(12-10-22)31(33)17-24(32)18-31/h2-6,9-12,16,19-20,24,26H,7-8,13-15,17-18,33H2,1H3,(H,35,37)(H,38,39)
• InChIKey: XQBDKPAFIKHZCW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

The IUPAC name of [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121438743) is [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

What is the SMILES notation for [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

The canonical SMILES for [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1.

What is the InChIKey of [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

The InChIKey is XQBDKPAFIKHZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-36(30(38)39)26-13-7-20(8-14-26)15-28(37)35-25-16-27(21-5-3-2-4-6-21)29(34-19-25)22-9-11-23(12-10-22)31(33)17-24(32)18-31/h2-6,9-12,16,19-20,24,26H,7-8,13-15,17-18,33H2,1H3,(H,35,37)(H,38,39).

What are the key properties of [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 530.64 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121438743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).