3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene

C34H41F2N7O — CID 176981950

About 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene

3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene (PubChem CID 176981950) has the molecular formula C34H41F2N7O and a molecular weight of 601.75 g/mol. Its IUPAC name is 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene.

Molecular Properties

• Compound Name: 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene
• PubChem CID: 176981950
• Molecular Formula: C34H41F2N7O
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.33
• IUPAC Name: 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene
• SMILES: C=CC.CNC1CCN(C=O)CC1.Nc1ncccc1-c1nc2ccc(C3CC(F)(F)C3)nc2n1-c1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H21F2N5.C7H14N2O.C3H6/c25-24(26)12-16(13-24)19-8-9-20-23(29-19)31(17-7-6-14-3-1-4-15(14)11-17)22(30-20)18-5-2-10-28-21(18)27;1-8-7-2-4-9(6-10)5-3-7;1-3-2/h2,5-11,16H,1,3-4,12-13H2,(H2,27,28);6-8H,2-5H2,1H3;3H,1H2,2H3
• InChIKey: GTNULZZJFMNQFT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene?

The IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene (CID 176981950) is 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene.

What is the SMILES notation for 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene?

The canonical SMILES for 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene is C=CC.CNC1CCN(C=O)CC1.Nc1ncccc1-c1nc2ccc(C3CC(F)(F)C3)nc2n1-c1ccc2c(c1)CCC2.

What is the InChIKey of 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene?

The InChIKey is GTNULZZJFMNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5.C7H14N2O.C3H6/c25-24(26)12-16(13-24)19-8-9-20-23(29-19)31(17-7-6-14-3-1-4-15(14)11-17)22(30-20)18-5-2-10-28-21(18)27;1-8-7-2-4-9(6-10)5-3-7;1-3-2/h2,5-11,16H,1,3-4,12-13H2,(H2,27,28);6-8H,2-5H2,1H3;3H,1H2,2H3.

What are the key properties of 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene?

3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene has a molecular weight of 601.75 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,3-difluorocyclobutyl)-3-(2,3-dihydro-1H-inden-5-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;4-(methylamino)piperidine-1-carbaldehyde;prop-1-ene is sourced from PubChem (CID 176981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).