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

C23H19F2N9O4 — CID 136999825

IUPAC1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(F)cc(=O)[nH]2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C23H19F2N9O4/c24-13-6-16(22(38)31-23-29-17(25)7-18(35)30-23)33(9-13)19(36)10-34-15-2-1-11(12-3-4-27-28-8-12)5-14(15)20(32-34)21(26)37/h1-5,7-8,13,16H,6,9-10H2,(H2,26,37)(H2,29,30,31,35,38)
InChIKeyHNGULIJZHRPEKH-UHFFFAOYSA-N
MW523.46 g/mol
LogP0.39
Rot. Bonds6

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

1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 136999825) has the molecular formula C23H19F2N9O4 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID136999825
Molecular FormulaC23H19F2N9O4
Molecular Weight523.46 g/mol
Exact Mass523.15
IUPAC Name1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(F)cc(=O)[nH]2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C23H19F2N9O4/c24-13-6-16(22(38)31-23-29-17(25)7-18(35)30-23)33(9-13)19(36)10-34-15-2-1-11(12-3-4-27-28-8-12)5-14(15)20(32-34)21(26)37/h1-5,7-8,13,16H,6,9-10H2,(H2,26,37)(H2,29,30,31,35,38)
InChIKeyHNGULIJZHRPEKH-UHFFFAOYSA-N
XLogP0.39
TPSA181.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 136999825) is 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-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-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(F)cc(=O)[nH]2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is HNGULIJZHRPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N9O4/c24-13-6-16(22(38)31-23-29-17(25)7-18(35)30-23)33(9-13)19(36)10-34-15-2-1-11(12-3-4-27-28-8-12)5-14(15)20(32-34)21(26)37/h1-5,7-8,13,16H,6,9-10H2,(H2,26,37)(H2,29,30,31,35,38).
What are the key properties of 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 523.46 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 136999825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).