1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C27H25F2N7O — CID 177195687

About 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 177195687) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• PubChem CID: 177195687
• Molecular Formula: C27H25F2N7O
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• SMILES: C=Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)NCC3)cc(C)c1F
• InChI: InChI=1S/C27H25F2N7O/c1-5-17-13-18(12-15(2)24(17)28)36-26(23-16(3)30-9-8-20(23)32-36)35-11-10-34(27(35)37)22-7-6-21-19(25(22)29)14-31-33(21)4/h5-7,10-14,16,30H,1,8-9H2,2-4H3/t16-/m0/s1
• InChIKey: KWRGIUUGPLCTID-INIZCTEOSA-N
• XLogP: 4.14
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The IUPAC name of 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 177195687) is 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

What is the SMILES notation for 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The canonical SMILES for 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is C=Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)NCC3)cc(C)c1F.

What is the InChIKey of 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The InChIKey is KWRGIUUGPLCTID-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25F2N7O/c1-5-17-13-18(12-15(2)24(17)28)36-26(23-16(3)30-9-8-20(23)32-36)35-11-10-34(27(35)37)22-7-6-21-19(25(22)29)14-31-33(21)4/h5-7,10-14,16,30H,1,8-9H2,2-4H3/t16-/m0/s1.

What are the key properties of 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 501.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 177195687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).