1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C27H20ClF4N5O3 — CID 118323401

About 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118323401) has the molecular formula C27H20ClF4N5O3 and a molecular weight of 573.93 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 118323401
• Molecular Formula: C27H20ClF4N5O3
• Molecular Weight: 573.93 g/mol
• Exact Mass: 573.12
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccccc12
• InChI: InChI=1S/C27H20ClF4N5O3/c28-17-10-19(31)18(30)9-16(17)14-5-3-6-20(24(14)32)34-27(40)22-8-13(29)11-36(22)23(38)12-37-21-7-2-1-4-15(21)25(35-37)26(33)39/h1-7,9-10,13,22H,8,11-12H2,(H2,33,39)(H,34,40)/t13-,22+/m1/s1
• InChIKey: LMXPRADNFQCTFO-DMZKTXOQSA-N
• XLogP: 4.45
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.93
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118323401) is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccccc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is LMXPRADNFQCTFO-DMZKTXOQSA-N. The full InChI is InChI=1S/C27H20ClF4N5O3/c28-17-10-19(31)18(30)9-16(17)14-5-3-6-20(24(14)32)34-27(40)22-8-13(29)11-36(22)23(38)12-37-21-7-2-1-4-15(21)25(35-37)26(33)39/h1-7,9-10,13,22H,8,11-12H2,(H2,33,39)(H,34,40)/t13-,22+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 573.93 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118323401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).