(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide

C35H32FN7O3 — CID 146238512

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C35H32FN7O3/c1-21-6-8-30(29-19-42(17-27(21)29)33-5-3-4-11-37-33)40-35(46)32-14-25(36)16-43(32)34(45)20-41-18-28(22(2)44)26-13-23(7-9-31(26)41)24-10-12-38-39-15-24/h3-13,15,18,25,32H,14,16-17,19-20H2,1-2H3,(H,40,46)/t25-,32+/m1/s1
InChIKeyILPADOGDWSZFTJ-GOXGLGGOSA-N
MW617.69 g/mol
LogP5.10
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146238512) has the molecular formula C35H32FN7O3 and a molecular weight of 617.69 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
PubChem CID146238512
Molecular FormulaC35H32FN7O3
Molecular Weight617.69 g/mol
Exact Mass617.26
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C35H32FN7O3/c1-21-6-8-30(29-19-42(17-27(21)29)33-5-3-4-11-37-33)40-35(46)32-14-25(36)16-43(32)34(45)20-41-18-28(22(2)44)26-13-23(7-9-31(26)41)24-10-12-38-39-15-24/h3-13,15,18,25,32H,14,16-17,19-20H2,1-2H3,(H,40,46)/t25-,32+/m1/s1
InChIKeyILPADOGDWSZFTJ-GOXGLGGOSA-N
XLogP5.10
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-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]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide (CID 146238512) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is ILPADOGDWSZFTJ-GOXGLGGOSA-N. The full InChI is InChI=1S/C35H32FN7O3/c1-21-6-8-30(29-19-42(17-27(21)29)33-5-3-4-11-37-33)40-35(46)32-14-25(36)16-43(32)34(45)20-41-18-28(22(2)44)26-13-23(7-9-31(26)41)24-10-12-38-39-15-24/h3-13,15,18,25,32H,14,16-17,19-20H2,1-2H3,(H,40,46)/t25-,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 617.69 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-fluoro-N-(7-methyl-2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146238512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).