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

C29H31FN8O3 — CID 138626339

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccn(C)n3)C2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H31FN8O3/c1-18(39)24-16-37(25-4-3-19(11-23(24)25)20-5-8-31-32-13-20)17-28(40)38-14-21(30)12-26(38)29(41)33-22-6-10-36(15-22)27-7-9-35(2)34-27/h3-5,7-9,11,13,16,21-22,26H,6,10,12,14-15,17H2,1-2H3,(H,33,41)/t21-,22?,26+/m1/s1
InChIKeyOTEDEZOOUZJFBK-MXXUUHNBSA-N
MW558.62 g/mol
LogP2.37
Rot. Bonds7

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 138626339) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID138626339
Molecular FormulaC29H31FN8O3
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccn(C)n3)C2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H31FN8O3/c1-18(39)24-16-37(25-4-3-19(11-23(24)25)20-5-8-31-32-13-20)17-28(40)38-14-21(30)12-26(38)29(41)33-22-6-10-36(15-22)27-7-9-35(2)34-27/h3-5,7-9,11,13,16,21-22,26H,6,10,12,14-15,17H2,1-2H3,(H,33,41)/t21-,22?,26+/m1/s1
InChIKeyOTEDEZOOUZJFBK-MXXUUHNBSA-N
XLogP2.37
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 138626339) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-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-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccn(C)n3)C2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is OTEDEZOOUZJFBK-MXXUUHNBSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-18(39)24-16-37(25-4-3-19(11-23(24)25)20-5-8-31-32-13-20)17-28(40)38-14-21(30)12-26(38)29(41)33-22-6-10-36(15-22)27-7-9-35(2)34-27/h3-5,7-9,11,13,16,21-22,26H,6,10,12,14-15,17H2,1-2H3,(H,33,41)/t21-,22?,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 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]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138626339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).