2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid

C16H24F2N4O2 — CID 122041427

About 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041427) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122041427
• Molecular Formula: C16H24F2N4O2
• Molecular Weight: 342.39 g/mol
• Exact Mass: 342.19
• IUPAC Name: 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid
• SMILES: O=C(O)CN(CC1CC1)C1CC(NCc2cnn(CC(F)F)c2)C1
• InChI: InChI=1S/C16H24F2N4O2/c17-15(18)9-22-8-12(6-20-22)5-19-13-3-14(4-13)21(10-16(23)24)7-11-1-2-11/h6,8,11,13-15,19H,1-5,7,9-10H2,(H,23,24)
• InChIKey: LMYDZOBBPQYYBF-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.39
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid (CID 122041427) is 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NCc2cnn(CC(F)F)c2)C1.

What is the InChIKey of 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid?

The InChIKey is LMYDZOBBPQYYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c17-15(18)9-22-8-12(6-20-22)5-19-13-3-14(4-13)21(10-16(23)24)7-11-1-2-11/h6,8,11,13-15,19H,1-5,7,9-10H2,(H,23,24).

What are the key properties of 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid?

2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 342.39 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).