(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide

C32H29FN6O3 — CID 139314115

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2c[nH]c(C)c2-c2ccccc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H29FN6O3/c1-19-31(21-6-4-3-5-7-21)27(15-34-19)37-32(42)29-13-24(33)16-39(29)30(41)18-38-17-26(20(2)40)25-12-22(8-9-28(25)38)23-10-11-35-36-14-23/h3-12,14-15,17,24,29,34H,13,16,18H2,1-2H3,(H,37,42)/t24-,29+/m1/s1
InChIKeyRZMAKXJQKIQPBK-GIGWZHCTSA-N
MW564.62 g/mol
LogP5.18
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 139314115) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-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-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide
PubChem CID139314115
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2c[nH]c(C)c2-c2ccccc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H29FN6O3/c1-19-31(21-6-4-3-5-7-21)27(15-34-19)37-32(42)29-13-24(33)16-39(29)30(41)18-38-17-26(20(2)40)25-12-22(8-9-28(25)38)23-10-11-35-36-14-23/h3-12,14-15,17,24,29,34H,13,16,18H2,1-2H3,(H,37,42)/t24-,29+/m1/s1
InChIKeyRZMAKXJQKIQPBK-GIGWZHCTSA-N
XLogP5.18
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(5-methyl-4-phenyl-1H-pyrrol-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-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide (CID 139314115) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-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-(5-methyl-4-phenyl-1H-pyrrol-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-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2c[nH]c(C)c2-c2ccccc2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is RZMAKXJQKIQPBK-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-19-31(21-6-4-3-5-7-21)27(15-34-19)37-32(42)29-13-24(33)16-39(29)30(41)18-38-17-26(20(2)40)25-12-22(8-9-28(25)38)23-10-11-35-36-14-23/h3-12,14-15,17,24,29,34H,13,16,18H2,1-2H3,(H,37,42)/t24-,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-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methyl-4-phenyl-1H-pyrrol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139314115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).