[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

C24H25F5N6O2 — CID 174173961

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (PubChem CID 174173961) has the molecular formula C24H25F5N6O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• PubChem CID: 174173961
• Molecular Formula: C24H25F5N6O2
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.20
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• SMILES: Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2ccnc3nc([C@H]4CNCC(F)(F)C4)[nH]c23)CC1
• InChI: InChI=1S/C24H25F5N6O2/c25-23(26)10-14(11-31-12-23)20-33-19-16(3-6-32-21(19)34-20)13-4-7-35(8-5-13)22(36)17-2-1-15(9-18(17)30)37-24(27,28)29/h1-3,6,9,13-14,31H,4-5,7-8,10-12,30H2,(H,32,33,34)/t14-/m1/s1
• InChIKey: CNMMXSBPFPMILV-CQSZACIVSA-N
• XLogP: 4.17
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (CID 174173961) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2ccnc3nc([C@H]4CNCC(F)(F)C4)[nH]c23)CC1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The InChIKey is CNMMXSBPFPMILV-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F5N6O2/c25-23(26)10-14(11-31-12-23)20-33-19-16(3-6-32-21(19)34-20)13-4-7-35(8-5-13)22(36)17-2-1-15(9-18(17)30)37-24(27,28)29/h1-3,6,9,13-14,31H,4-5,7-8,10-12,30H2,(H,32,33,34)/t14-/m1/s1.

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone has a molecular weight of 524.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 174173961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).