1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C25H22FN11O3 — CID 118334423

IUPAC1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1nc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)c2[nH]cnc2n1
InChIInChI=1S/C25H22FN11O3/c1-12-32-23-21(28-11-29-23)24(33-12)34-25(40)18-7-15(26)9-36(18)19(38)10-37-17-3-2-13(14-4-5-30-31-8-14)6-16(17)20(35-37)22(27)39/h2-6,8,11,15,18H,7,9-10H2,1H3,(H2,27,39)(H2,28,29,32,33,34,40)
InChIKeyFZTHKXOKSFJKKM-UHFFFAOYSA-N
MW543.52 g/mol
LogP1.14
Rot. Bonds6

About 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334423) has the molecular formula C25H22FN11O3 and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334423
Molecular FormulaC25H22FN11O3
Molecular Weight543.52 g/mol
Exact Mass543.19
IUPAC Name1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1nc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)c2[nH]cnc2n1
InChIInChI=1S/C25H22FN11O3/c1-12-32-23-21(28-11-29-23)24(33-12)34-25(40)18-7-15(26)9-36(18)19(38)10-37-17-3-2-13(14-4-5-30-31-8-14)6-16(17)20(35-37)22(27)39/h2-6,8,11,15,18H,7,9-10H2,1H3,(H2,27,39)(H2,28,29,32,33,34,40)
InChIKeyFZTHKXOKSFJKKM-UHFFFAOYSA-N
XLogP1.14
TPSA190.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334423) is 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1nc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)c2[nH]cnc2n1.
What is the InChIKey of 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is FZTHKXOKSFJKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN11O3/c1-12-32-23-21(28-11-29-23)24(33-12)34-25(40)18-7-15(26)9-36(18)19(38)10-37-17-3-2-13(14-4-5-30-31-8-14)6-16(17)20(35-37)22(27)39/h2-6,8,11,15,18H,7,9-10H2,1H3,(H2,27,39)(H2,28,29,32,33,34,40).
What are the key properties of 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 543.52 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[(2-methyl-7H-purin-6-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).