(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide

C34H30ClF2N7O4 — CID 175211157

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 175211157) has the molecular formula C34H30ClF2N7O4 and a molecular weight of 674.11 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 175211157
• Molecular Formula: C34H30ClF2N7O4
• Molecular Weight: 674.11 g/mol
• Exact Mass: 673.20
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2C=CC=C(c3cccc(C(N)=O)c3)C2(F)Cl)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H30ClF2N7O4/c1-18(45)31-25-12-20(23-14-39-19(2)40-15-23)9-10-27(25)44(42-31)17-30(46)43-16-24(36)13-28(43)33(48)41-29-8-4-7-26(34(29,35)37)21-5-3-6-22(11-21)32(38)47/h3-12,14-15,24,28-29H,13,16-17H2,1-2H3,(H2,38,47)(H,41,48)/t24-,28+,29?,34?/m1/s1
• InChIKey: DGSOZGOJQQXXBN-QQHVBIQKSA-N
• XLogP: 4.09
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.11
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide (CID 175211157) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2C=CC=C(c3cccc(C(N)=O)c3)C2(F)Cl)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is DGSOZGOJQQXXBN-QQHVBIQKSA-N. The full InChI is InChI=1S/C34H30ClF2N7O4/c1-18(45)31-25-12-20(23-14-39-19(2)40-15-23)9-10-27(25)44(42-31)17-30(46)43-16-24(36)13-28(43)33(48)41-29-8-4-7-26(34(29,35)37)21-5-3-6-22(11-21)32(38)47/h3-12,14-15,24,28-29H,13,16-17H2,1-2H3,(H2,38,47)(H,41,48)/t24-,28+,29?,34?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 674.11 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 175211157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).