3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C40H37ClF6N12O2 — CID 160721702

About 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 160721702) has the molecular formula C40H37ClF6N12O2 and a molecular weight of 867.26 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 160721702
• Molecular Formula: C40H37ClF6N12O2
• Molecular Weight: 867.26 g/mol
• Exact Mass: 866.28
• IUPAC Name: 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• SMILES: O=c1n(Cc2nc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1.O=c1n(Cc2nc3ncccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
• InChI: InChI=1S/C20H18ClF3N6O.C20H19F3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12;21-20(22,23)7-2-10-27-15-3-1-8-25-18(15)26-17(27)12-28-16-11-24-9-6-14(16)29(19(28)30)13-4-5-13/h4-6,8,10,12H,1-3,7,9,11H2;1,3,6,8-9,11,13H,2,4-5,7,10,12H2
• InChIKey: RTENJPSPQPXIKS-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 141.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.26
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
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 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 160721702) is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1.O=c1n(Cc2nc3ncccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1.

What is the InChIKey of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is RTENJPSPQPXIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O.C20H19F3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12;21-20(22,23)7-2-10-27-15-3-1-8-25-18(15)26-17(27)12-28-16-11-24-9-6-14(16)29(19(28)30)13-4-5-13/h4-6,8,10,12H,1-3,7,9,11H2;1,3,6,8-9,11,13H,2,4-5,7,10,12H2.

What are the key properties of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 867.26 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 160721702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).