tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

C53H59ClF2N12O4 — CID 157178650

About tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine (PubChem CID 157178650) has the molecular formula C53H59ClF2N12O4 and a molecular weight of 1001.58 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
• PubChem CID: 157178650
• Molecular Formula: C53H59ClF2N12O4
• Molecular Weight: 1001.58 g/mol
• Exact Mass: 1000.44
• IUPAC Name: tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
• SMILES: C[C@@H]1CNC[C@H](C)O1.Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1.Cc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C24H25FN6O.C23H21ClFN5O2.C6H13NO/c1-14-12-30(13-15(2)32-14)22-7-4-18(11-19(22)25)31-16(3)28-21-6-5-20(29-24(21)31)17-8-9-27-23(26)10-17;1-13-27-19-8-7-18(28-21(19)30(13)15-5-6-16(24)17(25)12-15)14-9-10-26-20(11-14)29-22(31)32-23(2,3)4;1-5-3-7-4-6(2)8-5/h4-11,14-15H,12-13H2,1-3H3,(H2,26,27);5-12H,1-4H3,(H,26,29,31);5-7H,3-4H2,1-2H3/t14-,15+;;5-,6+
• InChIKey: AOHWCUVGWQTMFF-SDBYCOQISA-N
• XLogP: 10.44
• TPSA: 185.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.58
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

The IUPAC name of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine (CID 157178650) is tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine.

What is the SMILES notation for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

The canonical SMILES for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine is C[C@@H]1CNC[C@H](C)O1.Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1.Cc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1.

What is the InChIKey of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

The InChIKey is AOHWCUVGWQTMFF-SDBYCOQISA-N. The full InChI is InChI=1S/C24H25FN6O.C23H21ClFN5O2.C6H13NO/c1-14-12-30(13-15(2)32-14)22-7-4-18(11-19(22)25)31-16(3)28-21-6-5-20(29-24(21)31)17-8-9-27-23(26)10-17;1-13-27-19-8-7-18(28-21(19)30(13)15-5-6-16(24)17(25)12-15)14-9-10-26-20(11-14)29-22(31)32-23(2,3)4;1-5-3-7-4-6(2)8-5/h4-11,14-15H,12-13H2,1-3H3,(H2,26,27);5-12H,1-4H3,(H,26,29,31);5-7H,3-4H2,1-2H3/t14-,15+;;5-,6+.

What are the key properties of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine has a molecular weight of 1001.58 g/mol, XLogP of 10.44, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate;(2S,6R)-2,6-dimethylmorpholine;4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine is sourced from PubChem (CID 157178650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).