1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

C31H29F2N9O — CID 176981595

About 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981595) has the molecular formula C31H29F2N9O and a molecular weight of 581.63 g/mol. Its IUPAC name is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981595
• Molecular Formula: C31H29F2N9O
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.25
• IUPAC Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2c3ccc(-n4c(-c5cccnc5N)nc5ccc(-n6ccc(F)n6)nc54)cc3CC2F)CC1
• InChI: InChI=1S/C31H29F2N9O/c1-2-27(43)40-13-9-19(10-14-40)36-28-21-6-5-20(16-18(21)17-23(28)32)42-30(22-4-3-12-35-29(22)34)37-24-7-8-26(38-31(24)42)41-15-11-25(33)39-41/h2-8,11-12,15-16,19,23,28,36H,1,9-10,13-14,17H2,(H2,34,35)
• InChIKey: NPKRYVXGFBUZPV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981595) is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2c3ccc(-n4c(-c5cccnc5N)nc5ccc(-n6ccc(F)n6)nc54)cc3CC2F)CC1.

What is the InChIKey of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NPKRYVXGFBUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N9O/c1-2-27(43)40-13-9-19(10-14-40)36-28-21-6-5-20(16-18(21)17-23(28)32)42-30(22-4-3-12-35-29(22)34)37-24-7-8-26(38-31(24)42)41-15-11-25(33)39-41/h2-8,11-12,15-16,19,23,28,36H,1,9-10,13-14,17H2,(H2,34,35).

What are the key properties of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 581.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(3-fluoropyrazol-1-yl)imidazo[4,5-b]pyridin-3-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).