1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C29H24FN11O3S — CID 118334358

IUPAC1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1nn(-c2nccs2)c2ncc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc12
InChIInChI=1S/C29H24FN11O3S/c1-15-20-10-19(12-33-27(20)41(37-15)29-32-6-7-45-29)36-28(44)23-9-18(30)13-39(23)24(42)14-40-22-3-2-16(17-4-5-34-35-11-17)8-21(22)25(38-40)26(31)43/h2-8,10-12,18,23H,9,13-14H2,1H3,(H2,31,43)(H,36,44)
InChIKeyYUWDQXFHUYOWLA-UHFFFAOYSA-N
MW625.65 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334358) has the molecular formula C29H24FN11O3S and a molecular weight of 625.65 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334358
Molecular FormulaC29H24FN11O3S
Molecular Weight625.65 g/mol
Exact Mass625.18
IUPAC Name1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1nn(-c2nccs2)c2ncc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc12
InChIInChI=1S/C29H24FN11O3S/c1-15-20-10-19(12-33-27(20)41(37-15)29-32-6-7-45-29)36-28(44)23-9-18(30)13-39(23)24(42)14-40-22-3-2-16(17-4-5-34-35-11-17)8-21(22)25(38-40)26(31)43/h2-8,10-12,18,23H,9,13-14H2,1H3,(H2,31,43)(H,36,44)
InChIKeyYUWDQXFHUYOWLA-UHFFFAOYSA-N
XLogP2.67
TPSA179.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-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-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334358) is 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1nn(-c2nccs2)c2ncc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is YUWDQXFHUYOWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN11O3S/c1-15-20-10-19(12-33-27(20)41(37-15)29-32-6-7-45-29)36-28(44)23-9-18(30)13-39(23)24(42)14-40-22-3-2-16(17-4-5-34-35-11-17)8-21(22)25(38-40)26(31)43/h2-8,10-12,18,23H,9,13-14H2,1H3,(H2,31,43)(H,36,44).
What are the key properties of 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 625.65 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).