7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione

C31H30ClN7O3 — CID 163378453

About 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione

7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163378453) has the molecular formula C31H30ClN7O3 and a molecular weight of 584.08 g/mol. Its IUPAC name is 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 163378453
• Molecular Formula: C31H30ClN7O3
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.21
• IUPAC Name: 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc32)C1
• InChI: InChI=1S/C31H30ClN7O3/c1-6-24(40)37-13-19(14-37)15-38-23-11-21(32)27(25-17(4)7-8-22-20(25)12-34-36-22)35-29(23)39(31(42)30(38)41)28-18(5)9-10-33-26(28)16(2)3/h6-12,16,19H,1,13-15H2,2-5H3,(H,34,36)
• InChIKey: YOFMOYLTTLIHCO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione (CID 163378453) is 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione.

What is the SMILES notation for 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc32)C1.

What is the InChIKey of 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is YOFMOYLTTLIHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3/c1-6-24(40)37-13-19(14-37)15-38-23-11-21(32)27(25-17(4)7-8-22-20(25)12-34-36-22)35-29(23)39(31(42)30(38)41)28-18(5)9-10-33-26(28)16(2)3/h6-12,16,19H,1,13-15H2,2-5H3,(H,34,36).

What are the key properties of 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione?

7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 584.08 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163378453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).