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

C31H29ClFN7O3 — CID 163236208

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

7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163236208) has the molecular formula C31H29ClFN7O3 and a molecular weight of 602.07 g/mol. Its IUPAC name is 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 163236208
• Molecular Formula: C31H29ClFN7O3
• Molecular Weight: 602.07 g/mol
• Exact Mass: 601.20
• IUPAC Name: 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc5c(C)[nH]nc45)c(Cl)cc32)C1
• InChI: InChI=1S/C31H29ClFN7O3/c1-6-23(41)38-13-31(33,14-38)15-39-22-12-21(32)26(20-9-7-8-19-18(5)36-37-25(19)20)35-28(22)40(30(43)29(39)42)27-17(4)10-11-34-24(27)16(2)3/h6-12,16H,1,13-15H2,2-5H3,(H,36,37)
• InChIKey: VTTYSBMYZZDUSY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.07
LogP ≤ 5	4.62
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-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 163236208) is 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

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

The canonical SMILES for 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc5c(C)[nH]nc45)c(Cl)cc32)C1.

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

The InChIKey is VTTYSBMYZZDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O3/c1-6-23(41)38-13-31(33,14-38)15-39-22-12-21(32)26(20-9-7-8-19-18(5)36-37-25(19)20)35-28(22)40(30(43)29(39)42)27-17(4)10-11-34-24(27)16(2)3/h6-12,16H,1,13-15H2,2-5H3,(H,36,37).

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

7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 602.07 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(3-methyl-2H-indazol-7-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163236208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).