4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide

C32H44F3N9O2 — CID 145201099

About 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide

4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide (PubChem CID 145201099) has the molecular formula C32H44F3N9O2 and a molecular weight of 643.76 g/mol. Its IUPAC name is 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
• PubChem CID: 145201099
• Molecular Formula: C32H44F3N9O2
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.36
• IUPAC Name: 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
• SMILES: CC.NC(=O)c1ccc(C2CC2)cc1.NC(=O)c1ncc(N2CCCCC2)nc1Nc1cnn(C2CCN(CC(F)(F)F)CC2)c1
• InChI: InChI=1S/C20H27F3N8O.C10H11NO.C2H6/c21-20(22,23)13-29-8-4-15(5-9-29)31-12-14(10-26-31)27-19-17(18(24)32)25-11-16(28-19)30-6-2-1-3-7-30;11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-2/h10-12,15H,1-9,13H2,(H2,24,32)(H,27,28);3-7H,1-2H2,(H2,11,12);1-2H3
• InChIKey: CKSPMCHCAOWJGM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

The IUPAC name of 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide (CID 145201099) is 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide.

What is the SMILES notation for 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

The canonical SMILES for 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide is CC.NC(=O)c1ccc(C2CC2)cc1.NC(=O)c1ncc(N2CCCCC2)nc1Nc1cnn(C2CCN(CC(F)(F)F)CC2)c1.

What is the InChIKey of 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

The InChIKey is CKSPMCHCAOWJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N8O.C10H11NO.C2H6/c21-20(22,23)13-29-8-4-15(5-9-29)31-12-14(10-26-31)27-19-17(18(24)32)25-11-16(28-19)30-6-2-1-3-7-30;11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-2/h10-12,15H,1-9,13H2,(H2,24,32)(H,27,28);3-7H,1-2H2,(H2,11,12);1-2H3.

What are the key properties of 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide?

4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide has a molecular weight of 643.76 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 145201099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).