2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate

C31H36Cl2F5N7O3 — CID 123667811

About 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate

2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 123667811) has the molecular formula C31H36Cl2F5N7O3 and a molecular weight of 720.57 g/mol. Its IUPAC name is 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate
• PubChem CID: 123667811
• Molecular Formula: C31H36Cl2F5N7O3
• Molecular Weight: 720.57 g/mol
• Exact Mass: 719.22
• IUPAC Name: 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate
• SMILES: CC(C)COC(=O)NCc1cc(F)c(Cl)c(Nc2nc3nc(N4CCC(F)CC4)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl
• InChI: InChI=1S/C31H36Cl2F5N7O3/c1-15(2)14-48-30(47)39-13-16-11-21(35)24(33)25(23(16)32)42-29-41-22-12-20(27(43-26(22)44-29)45-9-7-18(34)8-10-45)28(46)40-19-5-3-17(4-6-19)31(36,37)38/h11-12,15,17-19H,3-10,13-14H2,1-2H3,(H,39,47)(H,40,46)(H2,41,42,43,44)
• InChIKey: RFAVEPYKGDOYIF-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.57
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate?

The IUPAC name of 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate (CID 123667811) is 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate is CC(C)COC(=O)NCc1cc(F)c(Cl)c(Nc2nc3nc(N4CCC(F)CC4)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl.

What is the InChIKey of 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate?

The InChIKey is RFAVEPYKGDOYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2F5N7O3/c1-15(2)14-48-30(47)39-13-16-11-21(35)24(33)25(23(16)32)42-29-41-22-12-20(27(43-26(22)44-29)45-9-7-18(34)8-10-45)28(46)40-19-5-3-17(4-6-19)31(36,37)38/h11-12,15,17-19H,3-10,13-14H2,1-2H3,(H,39,47)(H,40,46)(H2,41,42,43,44).

What are the key properties of 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate?

2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 720.57 g/mol, XLogP of 7.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[[2,4-dichloro-5-fluoro-3-[[5-(4-fluoropiperidin-1-yl)-6-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 123667811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).