[(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C48H49F3N14O2 — CID 155132049

About [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

[(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 155132049) has the molecular formula C48H49F3N14O2 and a molecular weight of 911.01 g/mol. Its IUPAC name is [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• PubChem CID: 155132049
• Molecular Formula: C48H49F3N14O2
• Molecular Weight: 911.01 g/mol
• Exact Mass: 910.41
• IUPAC Name: [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
• SMILES: Cn1c(-c2cc3cc(N[C@@H]4CCCN(C(=O)c5cnc6c(c5)nc(-c5cc7cc(F)c(F)nc7n5CC5CC5)n6C)C4)cnc3n2CC2CC2)nc2cc(C(=O)N3C[C@@H](N)C[C@H](F)C3)cnc21
• InChI: InChI=1S/C48H49F3N14O2/c1-60-44-37(13-30(18-54-44)48(67)63-22-31(49)16-32(52)23-63)57-45(60)38-14-27-10-34(19-55-41(27)64(38)20-25-5-6-25)56-33-4-3-9-62(24-33)47(66)29-12-36-43(53-17-29)61(2)46(58-36)39-15-28-11-35(50)40(51)59-42(28)65(39)21-26-7-8-26/h10-15,17-19,25-26,31-33,56H,3-9,16,20-24,52H2,1-2H3/t31-,32-,33+/m0/s1
• InChIKey: VAOYDQQQQQZEOX-XFCANUNOSA-N
• XLogP: 6.61
• TPSA: 175.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.01
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The IUPAC name of [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 155132049) is [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

What is the SMILES notation for [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The canonical SMILES for [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cc(N[C@@H]4CCCN(C(=O)c5cnc6c(c5)nc(-c5cc7cc(F)c(F)nc7n5CC5CC5)n6C)C4)cnc3n2CC2CC2)nc2cc(C(=O)N3C[C@@H](N)C[C@H](F)C3)cnc21.

What is the InChIKey of [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

The InChIKey is VAOYDQQQQQZEOX-XFCANUNOSA-N. The full InChI is InChI=1S/C48H49F3N14O2/c1-60-44-37(13-30(18-54-44)48(67)63-22-31(49)16-32(52)23-63)57-45(60)38-14-27-10-34(19-55-41(27)64(38)20-25-5-6-25)56-33-4-3-9-62(24-33)47(66)29-12-36-43(53-17-29)61(2)46(58-36)39-15-28-11-35(50)40(51)59-42(28)65(39)21-26-7-8-26/h10-15,17-19,25-26,31-33,56H,3-9,16,20-24,52H2,1-2H3/t31-,32-,33+/m0/s1.

What are the key properties of [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?

[(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 911.01 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[2-[6-[(3S,5S)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylimidazo[4,5-b]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 155132049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).