1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H25FN8O3 — CID 118334483

IUPAC1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNCc1ccc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc1
InChIInChI=1S/C26H25FN8O3/c27-18-10-22(26(38)32-19-4-1-15(11-28)2-5-19)34(13-18)23(36)14-35-21-6-3-16(17-7-8-30-31-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,18,22H,10-11,13-14,28H2,(H2,29,37)(H,32,38)
InChIKeyLUAIUZSIJQWRGK-UHFFFAOYSA-N
MW516.54 g/mol
LogP1.63
Rot. Bonds7

About 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334483) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334483
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNCc1ccc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc1
InChIInChI=1S/C26H25FN8O3/c27-18-10-22(26(38)32-19-4-1-15(11-28)2-5-19)34(13-18)23(36)14-35-21-6-3-16(17-7-8-30-31-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,18,22H,10-11,13-14,28H2,(H2,29,37)(H,32,38)
InChIKeyLUAIUZSIJQWRGK-UHFFFAOYSA-N
XLogP1.63
TPSA162.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334483) is 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NCc1ccc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc1.
What is the InChIKey of 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is LUAIUZSIJQWRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O3/c27-18-10-22(26(38)32-19-4-1-15(11-28)2-5-19)34(13-18)23(36)14-35-21-6-3-16(17-7-8-30-31-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,18,22H,10-11,13-14,28H2,(H2,29,37)(H,32,38).
What are the key properties of 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).