1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

C30H33FN8O3 — CID 123380610

IUPAC1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H33FN8O3/c1-19(40)26-17-38(27-6-5-20(10-25(26)27)21-7-8-32-33-12-21)18-29(41)39-14-22(31)11-28(39)30(42)35-23-4-3-9-37(15-23)24-13-34-36(2)16-24/h5-8,10,12-13,16-17,22-23,28H,3-4,9,11,14-15,18H2,1-2H3,(H,35,42)
InChIKeyPTTPIJSBFUGWMI-UHFFFAOYSA-N
MW572.65 g/mol
LogP2.76
Rot. Bonds7

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

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 123380610) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID123380610
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H33FN8O3/c1-19(40)26-17-38(27-6-5-20(10-25(26)27)21-7-8-32-33-12-21)18-29(41)39-14-22(31)11-28(39)30(42)35-23-4-3-9-37(15-23)24-13-34-36(2)16-24/h5-8,10,12-13,16-17,22-23,28H,3-4,9,11,14-15,18H2,1-2H3,(H,35,42)
InChIKeyPTTPIJSBFUGWMI-UHFFFAOYSA-N
XLogP2.76
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
Dihydropyrrolopyrazole, 9
CID 10203646
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (CID 123380610) is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is PTTPIJSBFUGWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-19(40)26-17-38(27-6-5-20(10-25(26)27)21-7-8-32-33-12-21)18-29(41)39-14-22(31)11-28(39)30(42)35-23-4-3-9-37(15-23)24-13-34-36(2)16-24/h5-8,10,12-13,16-17,22-23,28H,3-4,9,11,14-15,18H2,1-2H3,(H,35,42).
What are the key properties of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123380610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).