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

C26H19ClF4N6O3 — CID 118323647

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

1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 118323647) has the molecular formula C26H19ClF4N6O3 and a molecular weight of 574.92 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]pyrazolo[5,4-c]pyridine-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]pyrazolo[5,4-c]pyridine-3-carboxamide
• PubChem CID: 118323647
• Molecular Formula: C26H19ClF4N6O3
• Molecular Weight: 574.92 g/mol
• Exact Mass: 574.11
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2cnccc12
• InChI: InChI=1S/C26H19ClF4N6O3/c27-16-8-18(30)17(29)7-15(16)13-2-1-3-19(23(13)31)34-26(40)20-6-12(28)10-36(20)22(38)11-37-21-9-33-5-4-14(21)24(35-37)25(32)39/h1-5,7-9,12,20H,6,10-11H2,(H2,32,39)(H,34,40)/t12-,20+/m1/s1
• InChIKey: NRZGUOMFJXMPNY-ODXCJYRJSA-N
• XLogP: 3.85
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.92
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]pyrazolo[5,4-c]pyridine-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]pyrazolo[5,4-c]pyridine-3-carboxamide (CID 118323647) is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-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]pyrazolo[5,4-c]pyridine-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]pyrazolo[5,4-c]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2cnccc12.

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]pyrazolo[5,4-c]pyridine-3-carboxamide?

The InChIKey is NRZGUOMFJXMPNY-ODXCJYRJSA-N. The full InChI is InChI=1S/C26H19ClF4N6O3/c27-16-8-18(30)17(29)7-15(16)13-2-1-3-19(23(13)31)34-26(40)20-6-12(28)10-36(20)22(38)11-37-21-9-33-5-4-14(21)24(35-37)25(32)39/h1-5,7-9,12,20H,6,10-11H2,(H2,32,39)(H,34,40)/t12-,20+/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]pyrazolo[5,4-c]pyridine-3-carboxamide?

1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 574.92 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 118323647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).