(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide

C24H30F3N9O — CID 90654592

About (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide

(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90654592) has the molecular formula C24H30F3N9O and a molecular weight of 517.56 g/mol. Its IUPAC name is (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 90654592
• Molecular Formula: C24H30F3N9O
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.25
• IUPAC Name: (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: CCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4cnc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1
• InChIKey: MJKSBDOYJVJJGS-GOSISDBHSA-N
• XLogP: 1.87
• TPSA: 114.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90654592) is (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is CCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4cnc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is MJKSBDOYJVJJGS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1.

What are the key properties of (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide?

(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90654592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).