(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

C33H29FN6O4 — CID 118323662

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OCc3ccccc3)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C33H29FN6O4/c1-21(41)27-18-39(28-11-10-23(14-26(27)28)24-12-13-35-36-16-24)19-32(42)40-17-25(34)15-29(40)33(43)38-30-8-5-9-31(37-30)44-20-22-6-3-2-4-7-22/h2-14,16,18,25,29H,15,17,19-20H2,1H3,(H,37,38,43)/t25-,29+/m1/s1
InChIKeyAWFJBLOSMYVPPL-IRPSRAIASA-N
MW592.63 g/mol
LogP4.85
Rot. Bonds9

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 118323662) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID118323662
Molecular FormulaC33H29FN6O4
Molecular Weight592.63 g/mol
Exact Mass592.22
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OCc3ccccc3)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C33H29FN6O4/c1-21(41)27-18-39(28-11-10-23(14-26(27)28)24-12-13-35-36-16-24)19-32(42)40-17-25(34)15-29(40)33(43)38-30-8-5-9-31(37-30)44-20-22-6-3-2-4-7-22/h2-14,16,18,25,29H,15,17,19-20H2,1H3,(H,37,38,43)/t25-,29+/m1/s1
InChIKeyAWFJBLOSMYVPPL-IRPSRAIASA-N
XLogP4.85
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (CID 118323662) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)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-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OCc3ccccc3)n2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is AWFJBLOSMYVPPL-IRPSRAIASA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-21(41)27-18-39(28-11-10-23(14-26(27)28)24-12-13-35-36-16-24)19-32(42)40-17-25(34)15-29(40)33(43)38-30-8-5-9-31(37-30)44-20-22-6-3-2-4-7-22/h2-14,16,18,25,29H,15,17,19-20H2,1H3,(H,37,38,43)/t25-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 592.63 g/mol, XLogP of 4.85, 9 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-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).