3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C31H31F3N8O — CID 174175967

About 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174175967) has the molecular formula C31H31F3N8O and a molecular weight of 588.64 g/mol. Its IUPAC name is 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 174175967
• Molecular Formula: C31H31F3N8O
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.26
• IUPAC Name: 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cnc3ccc(N4CCN(CC#N)CC4)cn23)C1
• InChI: InChI=1S/C31H31F3N8O/c1-21-2-3-22(30(43)38-25-15-24(16-36-17-25)31(32,33)34)14-27(21)23-6-8-41(19-23)29-18-37-28-5-4-26(20-42(28)29)40-12-10-39(9-7-35)11-13-40/h2-5,14-18,20,23H,6,8-13,19H2,1H3,(H,38,43)/t23-/m1/s1
• InChIKey: OYRSEMXNEWMRHQ-HSZRJFAPSA-N
• XLogP: 4.95
• TPSA: 92.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174175967) is 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cnc3ccc(N4CCN(CC#N)CC4)cn23)C1.

What is the InChIKey of 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is OYRSEMXNEWMRHQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31F3N8O/c1-21-2-3-22(30(43)38-25-15-24(16-36-17-25)31(32,33)34)14-27(21)23-6-8-41(19-23)29-18-37-28-5-4-26(20-42(28)29)40-12-10-39(9-7-35)11-13-40/h2-5,14-18,20,23H,6,8-13,19H2,1H3,(H,38,43)/t23-/m1/s1.

What are the key properties of 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 588.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174175967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).