3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid

C31H29FN8O2 — CID 175940966

IUPAC3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
SMILESO=C(O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
InChIInChI=1S/C31H29FN8O2/c32-24-10-22(15-34-28(24)36-25-3-1-2-5-33-25)40-6-4-23-26(30(41)42)27(37-38-29(23)40)21-14-35-39(16-21)17-31-11-18-7-19(12-31)9-20(8-18)13-31/h1-6,10,14-16,18-20H,7-9,11-13,17H2,(H,41,42)(H,33,34,36)
InChIKeyLGKITKPWAIKPSR-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.87
Rot. Bonds7

About 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid

3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid (PubChem CID 175940966) has the molecular formula C31H29FN8O2 and a molecular weight of 564.63 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
PubChem CID175940966
Molecular FormulaC31H29FN8O2
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
SMILESO=C(O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
InChIInChI=1S/C31H29FN8O2/c32-24-10-22(15-34-28(24)36-25-3-1-2-5-33-25)40-6-4-23-26(30(41)42)27(37-38-29(23)40)21-14-35-39(16-21)17-31-11-18-7-19(12-31)9-20(8-18)13-31/h1-6,10,14-16,18-20H,7-9,11-13,17H2,(H,41,42)(H,33,34,36)
InChIKeyLGKITKPWAIKPSR-UHFFFAOYSA-N
XLogP5.87
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(1-benzyl-1H-indazol-5-ylamino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 16730263
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
3-(8-(6-(3-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-[8-[[6-(3,3-Dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71526262
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
3-(8-(6-(3-Tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526353
3-(8-(6-(4,4-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 86682734
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 117620471
1-(1-(1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 170733177

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid (CID 175940966) is 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid is O=C(O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1.
What is the InChIKey of 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The InChIKey is LGKITKPWAIKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2/c32-24-10-22(15-34-28(24)36-25-3-1-2-5-33-25)40-6-4-23-26(30(41)42)27(37-38-29(23)40)21-14-35-39(16-21)17-31-11-18-7-19(12-31)9-20(8-18)13-31/h1-6,10,14-16,18-20H,7-9,11-13,17H2,(H,41,42)(H,33,34,36).
What are the key properties of 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid has a molecular weight of 564.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid is sourced from PubChem (CID 175940966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).