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

C34H31FN6O4 — CID 118334307

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[(6-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(OCc3ccccc3)nc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C34H31FN6O4/c1-22(42)29-19-40(30-9-8-25(13-28(29)30)26-11-12-38-39-17-26)20-33(43)41-18-27(35)14-31(41)34(44)37-16-24-7-10-32(36-15-24)45-21-23-5-3-2-4-6-23/h2-13,15,17,19,27,31H,14,16,18,20-21H2,1H3,(H,37,44)/t27-,31+/m1/s1
InChIKeyINRWBJIHIQMKND-JOMNFKBKSA-N
MW606.66 g/mol
LogP4.53
Rot. Bonds10

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[(6-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 118334307) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[(6-phenylmethoxy-3-pyridinyl)methyl]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-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID118334307
Molecular FormulaC34H31FN6O4
Molecular Weight606.66 g/mol
Exact Mass606.24
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[(6-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(OCc3ccccc3)nc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C34H31FN6O4/c1-22(42)29-19-40(30-9-8-25(13-28(29)30)26-11-12-38-39-17-26)20-33(43)41-18-27(35)14-31(41)34(44)37-16-24-7-10-32(36-15-24)45-21-23-5-3-2-4-6-23/h2-13,15,17,19,27,31H,14,16,18,20-21H2,1H3,(H,37,44)/t27-,31+/m1/s1
InChIKeyINRWBJIHIQMKND-JOMNFKBKSA-N
XLogP4.53
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 54.53
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-[(6-phenylmethoxy-3-pyridinyl)methyl]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-[(6-phenylmethoxy-3-pyridinyl)methyl]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-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 118334307) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[(6-phenylmethoxy-3-pyridinyl)methyl]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-3-pyridinyl)methyl]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-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(OCc3ccccc3)nc2)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-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is INRWBJIHIQMKND-JOMNFKBKSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-22(42)29-19-40(30-9-8-25(13-28(29)30)26-11-12-38-39-17-26)20-33(43)41-18-27(35)14-31(41)34(44)37-16-24-7-10-32(36-15-24)45-21-23-5-3-2-4-6-23/h2-13,15,17,19,27,31H,14,16,18,20-21H2,1H3,(H,37,44)/t27-,31+/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-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[(6-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 606.66 g/mol, XLogP of 4.53, 10 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-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118334307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).