6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide

C28H25ClFN7O3 — CID 171355511

About 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide (PubChem CID 171355511) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
• PubChem CID: 171355511
• Molecular Formula: C28H25ClFN7O3
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.17
• IUPAC Name: 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
• SMILES: Cc1cnn(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)c1
• InChI: InChI=1S/C28H25ClFN7O3/c1-17-11-33-37(14-17)15-19-4-2-18(3-5-19)12-31-26(38)20-10-23(35-32-13-20)36-9-8-28(16-36)24-22(34-27(39)40-28)7-6-21(29)25(24)30/h2-7,10-11,13-14H,8-9,12,15-16H2,1H3,(H,31,38)(H,34,39)/t28-/m1/s1
• InChIKey: CPYHOWPMLKOTHZ-MUUNZHRXSA-N
• XLogP: 4.42
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?

The IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide (CID 171355511) is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide.

What is the SMILES notation for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?

The canonical SMILES for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide is Cc1cnn(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)c1.

What is the InChIKey of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?

The InChIKey is CPYHOWPMLKOTHZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-17-11-33-37(14-17)15-19-4-2-18(3-5-19)12-31-26(38)20-10-23(35-32-13-20)36-9-8-28(16-36)24-22(34-27(39)40-28)7-6-21(29)25(24)30/h2-7,10-11,13-14H,8-9,12,15-16H2,1H3,(H,31,38)(H,34,39)/t28-/m1/s1.

What are the key properties of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide has a molecular weight of 562.01 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 171355511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).