(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide

C29H29FN8O4 — CID 137150265

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H29FN8O4/c1-15-8-21-26(35-36(3)27(21)34-28(15)41)33-29(42)24-10-19(30)12-38(24)25(40)14-37-13-22(16(2)39)20-9-17(4-5-23(20)37)18-6-7-31-32-11-18/h4-7,9,11,13,15,19,24H,8,10,12,14H2,1-3H3,(H,34,41)(H,33,35,42)/t15?,19-,24+/m1/s1
InChIKeyWRELRJAPVRRMNW-NOLHBAOHSA-N
MW572.60 g/mol
LogP2.74
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 137150265) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID137150265
Molecular FormulaC29H29FN8O4
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H29FN8O4/c1-15-8-21-26(35-36(3)27(21)34-28(15)41)33-29(42)24-10-19(30)12-38(24)25(40)14-37-13-22(16(2)39)20-9-17(4-5-23(20)37)18-6-7-31-32-11-18/h4-7,9,11,13,15,19,24H,8,10,12,14H2,1-3H3,(H,34,41)(H,33,35,42)/t15?,19-,24+/m1/s1
InChIKeyWRELRJAPVRRMNW-NOLHBAOHSA-N
XLogP2.74
TPSA144.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide (CID 137150265) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WRELRJAPVRRMNW-NOLHBAOHSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-15-8-21-26(35-36(3)27(21)34-28(15)41)33-29(42)24-10-19(30)12-38(24)25(40)14-37-13-22(16(2)39)20-9-17(4-5-23(20)37)18-6-7-31-32-11-18/h4-7,9,11,13,15,19,24H,8,10,12,14H2,1-3H3,(H,34,41)(H,33,35,42)/t15?,19-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 137150265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).