1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C24H20FN11O4 — CID 136999823

IUPAC1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc3nc[nH]c3c(=O)[nH]2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C24H20FN11O4/c25-13-6-16(22(39)32-24-31-21-19(23(40)33-24)27-10-28-21)35(8-13)17(37)9-36-15-2-1-11(12-3-4-29-30-7-12)5-14(15)18(34-36)20(26)38/h1-5,7,10,13,16H,6,8-9H2,(H2,26,38)(H3,27,28,31,32,33,39,40)
InChIKeyKCVDKTWHJJLZIO-UHFFFAOYSA-N
MW545.50 g/mol
LogP0.13
Rot. Bonds6

About 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 136999823) has the molecular formula C24H20FN11O4 and a molecular weight of 545.50 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID136999823
Molecular FormulaC24H20FN11O4
Molecular Weight545.50 g/mol
Exact Mass545.17
IUPAC Name1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc3nc[nH]c3c(=O)[nH]2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C24H20FN11O4/c25-13-6-16(22(39)32-24-31-21-19(23(40)33-24)27-10-28-21)35(8-13)17(37)9-36-15-2-1-11(12-3-4-29-30-7-12)5-14(15)18(34-36)20(26)38/h1-5,7,10,13,16H,6,8-9H2,(H2,26,38)(H3,27,28,31,32,33,39,40)
InChIKeyKCVDKTWHJJLZIO-UHFFFAOYSA-N
XLogP0.13
TPSA210.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 136999823) is 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc3nc[nH]c3c(=O)[nH]2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is KCVDKTWHJJLZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN11O4/c25-13-6-16(22(39)32-24-31-21-19(23(40)33-24)27-10-28-21)35(8-13)17(37)9-36-15-2-1-11(12-3-4-29-30-7-12)5-14(15)18(34-36)20(26)38/h1-5,7,10,13,16H,6,8-9H2,(H2,26,38)(H3,27,28,31,32,33,39,40).
What are the key properties of 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 545.50 g/mol, XLogP of 0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[(6-oxo-1,7-dihydropurin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 136999823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).