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

C27H25FN6O3 — CID 118323519

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccncc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C27H25FN6O3/c1-17(35)23-15-33(24-3-2-19(10-22(23)24)20-6-9-31-32-13-20)16-26(36)34-14-21(28)11-25(34)27(37)30-12-18-4-7-29-8-5-18/h2-10,13,15,21,25H,11-12,14,16H2,1H3,(H,30,37)/t21-,25+/m1/s1
InChIKeyWTXZETDBYHUBCP-BWKNWUBXSA-N
MW500.53 g/mol
LogP2.95
Rot. Bonds7

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 118323519) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID118323519
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccncc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C27H25FN6O3/c1-17(35)23-15-33(24-3-2-19(10-22(23)24)20-6-9-31-32-13-20)16-26(36)34-14-21(28)11-25(34)27(37)30-12-18-4-7-29-8-5-18/h2-10,13,15,21,25H,11-12,14,16H2,1H3,(H,30,37)/t21-,25+/m1/s1
InChIKeyWTXZETDBYHUBCP-BWKNWUBXSA-N
XLogP2.95
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 118323519) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccncc2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is WTXZETDBYHUBCP-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-17(35)23-15-33(24-3-2-19(10-22(23)24)20-6-9-31-32-13-20)16-26(36)34-14-21(28)11-25(34)27(37)30-12-18-4-7-29-8-5-18/h2-10,13,15,21,25H,11-12,14,16H2,1H3,(H,30,37)/t21-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).