N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide

C33H39F8N5O3 — CID 123941872

About N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide

N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide (PubChem CID 123941872) has the molecular formula C33H39F8N5O3 and a molecular weight of 705.69 g/mol. Its IUPAC name is N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide
• PubChem CID: 123941872
• Molecular Formula: C33H39F8N5O3
• Molecular Weight: 705.69 g/mol
• Exact Mass: 705.29
• IUPAC Name: N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide
• SMILES: Cn1c(Nc2cc(CNC(=O)C3CCCO3)ccc2C(F)(F)F)nc2cc(CCCCC3CCC(C(F)(F)F)CC3)c(OCC(F)F)nc21
• InChI: InChI=1S/C33H39F8N5O3/c1-46-28-25(16-21(30(45-28)49-18-27(34)35)6-3-2-5-19-8-11-22(12-9-19)32(36,37)38)44-31(46)43-24-15-20(10-13-23(24)33(39,40)41)17-42-29(47)26-7-4-14-48-26/h10,13,15-16,19,22,26-27H,2-9,11-12,14,17-18H2,1H3,(H,42,47)(H,43,44)
• InChIKey: LDMBRJXRAIVQDE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.69
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide?

The IUPAC name of N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide (CID 123941872) is N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide?

The canonical SMILES for N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide is Cn1c(Nc2cc(CNC(=O)C3CCCO3)ccc2C(F)(F)F)nc2cc(CCCCC3CCC(C(F)(F)F)CC3)c(OCC(F)F)nc21.

What is the InChIKey of N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide?

The InChIKey is LDMBRJXRAIVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F8N5O3/c1-46-28-25(16-21(30(45-28)49-18-27(34)35)6-3-2-5-19-8-11-22(12-9-19)32(36,37)38)44-31(46)43-24-15-20(10-13-23(24)33(39,40)41)17-42-29(47)26-7-4-14-48-26/h10,13,15-16,19,22,26-27H,2-9,11-12,14,17-18H2,1H3,(H,42,47)(H,43,44).

What are the key properties of N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide?

N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 705.69 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[5-(2,2-difluoroethoxy)-3-methyl-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 123941872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).