1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide

C34H27FN6O3S — CID 118334299

IUPAC1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C34H27FN6O3S/c1-20(42)26-18-40(29-11-10-21(14-25(26)29)22-12-13-36-37-16-22)19-32(43)41-17-23(35)15-30(41)33(44)38-27-7-3-2-6-24(27)34-39-28-8-4-5-9-31(28)45-34/h2-14,16,18,23,30H,15,17,19H2,1H3,(H,38,44)
InChIKeyFCPVSJBXKGLKSY-UHFFFAOYSA-N
MW618.69 g/mol
LogP6.16
Rot. Bonds7

About 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118334299) has the molecular formula C34H27FN6O3S and a molecular weight of 618.69 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118334299
Molecular FormulaC34H27FN6O3S
Molecular Weight618.69 g/mol
Exact Mass618.18
IUPAC Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C34H27FN6O3S/c1-20(42)26-18-40(29-11-10-21(14-25(26)29)22-12-13-36-37-16-22)19-32(43)41-17-23(35)15-30(41)33(44)38-27-7-3-2-6-24(27)34-39-28-8-4-5-9-31(28)45-34/h2-14,16,18,23,30H,15,17,19H2,1H3,(H,38,44)
InChIKeyFCPVSJBXKGLKSY-UHFFFAOYSA-N
XLogP6.16
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 507810
CID 507810
CID 72708469
CID 72708469
CID 168268899
CID 168268899
CID 139431487
CID 139431487
CID 118711090
CID 118711090
CID 118711100
CID 118711100
CID 156009718
CID 156009718
CID 156018056
CID 156018056
CID 135149171
CID 135149171
CID 135221693
CID 135221693
CID 135221720
CID 135221720
CID 139314115
CID 139314115

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118334299) is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FCPVSJBXKGLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O3S/c1-20(42)26-18-40(29-11-10-21(14-25(26)29)22-12-13-36-37-16-22)19-32(43)41-17-23(35)15-30(41)33(44)38-27-7-3-2-6-24(27)34-39-28-8-4-5-9-31(28)45-34/h2-14,16,18,23,30H,15,17,19H2,1H3,(H,38,44).
What are the key properties of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 618.69 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118334299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).