5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide

C23H22F3N9O2 — CID 166484723

About 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide

5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide (PubChem CID 166484723) has the molecular formula C23H22F3N9O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide
• PubChem CID: 166484723
• Molecular Formula: C23H22F3N9O2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.18
• IUPAC Name: 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide
• SMILES: CNc1nc(Nc2cc(F)c(N3CCOCC3)c(F)c2F)c(C(N)=O)nc1-c1cncc2c1ncn2C
• InChI: InChI=1S/C23H22F3N9O2/c1-28-22-18(11-8-29-9-14-17(11)30-10-34(14)2)32-19(21(27)36)23(33-22)31-13-7-12(24)20(16(26)15(13)25)35-3-5-37-6-4-35/h7-10H,3-6H2,1-2H3,(H2,27,36)(H2,28,31,33)
• InChIKey: VLYXVCJYMRNFKH-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide?

The IUPAC name of 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide (CID 166484723) is 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide.

What is the SMILES notation for 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide?

The canonical SMILES for 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide is CNc1nc(Nc2cc(F)c(N3CCOCC3)c(F)c2F)c(C(N)=O)nc1-c1cncc2c1ncn2C.

What is the InChIKey of 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide?

The InChIKey is VLYXVCJYMRNFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O2/c1-28-22-18(11-8-29-9-14-17(11)30-10-34(14)2)32-19(21(27)36)23(33-22)31-13-7-12(24)20(16(26)15(13)25)35-3-5-37-6-4-35/h7-10H,3-6H2,1-2H3,(H2,27,36)(H2,28,31,33).

What are the key properties of 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide?

5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(2,3,5-trifluoro-4-morpholin-4-ylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 166484723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).