1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one

C24H35F3N6O3S — CID 71140831

About 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 71140831) has the molecular formula C24H35F3N6O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 71140831
• Molecular Formula: C24H35F3N6O3S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.24
• IUPAC Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CCS(=O)(=O)N1CCN(c2cc(N)c(N3CCN(C(=O)CC(F)(F)F)[C@H](C4CC4)C3)nc2C2CC2)CC1
• InChI: InChI=1S/C24H35F3N6O3S/c1-2-37(35,36)32-10-7-30(8-11-32)19-13-18(28)23(29-22(19)17-5-6-17)31-9-12-33(20(15-31)16-3-4-16)21(34)14-24(25,26)27/h13,16-17,20H,2-12,14-15,28H2,1H3/t20-/m0/s1
• InChIKey: SBZOCMZPUGRNNI-FQEVSTJZSA-N
• XLogP: 2.39
• TPSA: 103.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 71140831) is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCS(=O)(=O)N1CCN(c2cc(N)c(N3CCN(C(=O)CC(F)(F)F)[C@H](C4CC4)C3)nc2C2CC2)CC1.

What is the InChIKey of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is SBZOCMZPUGRNNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35F3N6O3S/c1-2-37(35,36)32-10-7-30(8-11-32)19-13-18(28)23(29-22(19)17-5-6-17)31-9-12-33(20(15-31)16-3-4-16)21(34)14-24(25,26)27/h13,16-17,20H,2-12,14-15,28H2,1H3/t20-/m0/s1.

What are the key properties of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 544.64 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 71140831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).