N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide

C30H28F3N9O2 — CID 57387174

About N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide

N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 57387174) has the molecular formula C30H28F3N9O2 and a molecular weight of 603.61 g/mol. Its IUPAC name is N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide
• PubChem CID: 57387174
• Molecular Formula: C30H28F3N9O2
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)Nc6cccnc6)CC5)c4)ccc32)c1
• InChI: InChI=1S/C30H28F3N9O2/c31-30(32,33)18-35-28(43)38-22-3-1-5-25(14-22)41-19-36-26-13-20(6-7-27(26)41)21-15-37-42(17-21)24-8-11-40(12-9-24)29(44)39-23-4-2-10-34-16-23/h1-7,10,13-17,19,24H,8-9,11-12,18H2,(H,39,44)(H2,35,38,43)
• InChIKey: DSJFWAIUKZCFGE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 122.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide (CID 57387174) is N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)Nc6cccnc6)CC5)c4)ccc32)c1.

What is the InChIKey of N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The InChIKey is DSJFWAIUKZCFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O2/c31-30(32,33)18-35-28(43)38-22-3-1-5-25(14-22)41-19-36-26-13-20(6-7-27(26)41)21-15-37-42(17-21)24-8-11-40(12-9-24)29(44)39-23-4-2-10-34-16-23/h1-7,10,13-17,19,24H,8-9,11-12,18H2,(H,39,44)(H2,35,38,43).

What are the key properties of N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide?

N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 603.61 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-pyridin-3-yl-4-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 57387174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).