3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

C30H32F3N7O — CID 176981829

About 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981829) has the molecular formula C30H32F3N7O and a molecular weight of 563.63 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981829
• Molecular Formula: C30H32F3N7O
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.26
• IUPAC Name: 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC)CC1.Nc1ncccc1-c1nc2ccc(C(F)(F)F)nc2n1-c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H16F3N5.C9H16N2O/c22-21(23,24)17-9-8-16-20(28-17)29(14-7-6-12-3-1-4-13(12)11-14)19(27-16)15-5-2-10-26-18(15)25;1-3-9(12)11-6-4-8(10-2)5-7-11/h2,5-11H,1,3-4H2,(H2,25,26);3,8,10H,1,4-7H2,2H3
• InChIKey: HOCYLHWHRUHICL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (CID 176981829) is 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC)CC1.Nc1ncccc1-c1nc2ccc(C(F)(F)F)nc2n1-c1ccc2c(c1)CCC2.

What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HOCYLHWHRUHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5.C9H16N2O/c22-21(23,24)17-9-8-16-20(28-17)29(14-7-6-12-3-1-4-13(12)11-14)19(27-16)15-5-2-10-26-18(15)25;1-3-9(12)11-6-4-8(10-2)5-7-11/h2,5-11H,1,3-4H2,(H2,25,26);3,8,10H,1,4-7H2,2H3.

What are the key properties of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?

3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 563.63 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).