7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid

C32H31FN8O2 — CID 176618381

IUPAC7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
SMILESO=C(O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
InChIInChI=1S/C32H31FN8O2/c33-25-11-23(16-35-29(25)37-26-3-1-2-7-34-26)41-8-6-24-27(31(42)43)28(38-39-30(24)41)22-15-36-40(17-22)18-32-12-19-4-5-20(13-32)10-21(9-19)14-32/h1-3,6-8,11,15-17,19-21H,4-5,9-10,12-14,18H2,(H,42,43)(H,34,35,37)
InChIKeyLTLYCNFZXQXTMH-UHFFFAOYSA-N
MW578.65 g/mol
LogP6.26
Rot. Bonds7

About 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid

7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid (PubChem CID 176618381) has the molecular formula C32H31FN8O2 and a molecular weight of 578.65 g/mol. Its IUPAC name is 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
PubChem CID176618381
Molecular FormulaC32H31FN8O2
Molecular Weight578.65 g/mol
Exact Mass578.26
IUPAC Name7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
SMILESO=C(O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
InChIInChI=1S/C32H31FN8O2/c33-25-11-23(16-35-29(25)37-26-3-1-2-7-34-26)41-8-6-24-27(31(42)43)28(38-39-30(24)41)22-15-36-40(17-22)18-32-12-19-4-5-20(13-32)10-21(9-19)14-32/h1-3,6-8,11,15-17,19-21H,4-5,9-10,12-14,18H2,(H,42,43)(H,34,35,37)
InChIKeyLTLYCNFZXQXTMH-UHFFFAOYSA-N
XLogP6.26
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid with MolForge

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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-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
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-(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-((1-(3-fluorobenzyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 21966494
6-[6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid
CID 22031218
4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 58118728
6-[[2-Cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyridine-3-carboxylic acid
CID 58662343
6-[6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid
CID 68812184
2-Ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid
CID 68871576
5-[[5-Methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid
CID 68872411

Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The IUPAC name of 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid (CID 176618381) is 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid.
What is the SMILES notation for 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The canonical SMILES for 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid is O=C(O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1.
What is the InChIKey of 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The InChIKey is LTLYCNFZXQXTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2/c33-25-11-23(16-35-29(25)37-26-3-1-2-7-34-26)41-8-6-24-27(31(42)43)28(38-39-30(24)41)22-15-36-40(17-22)18-32-12-19-4-5-20(13-32)10-21(9-19)14-32/h1-3,6-8,11,15-17,19-21H,4-5,9-10,12-14,18H2,(H,42,43)(H,34,35,37).
What are the key properties of 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-3-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid is sourced from PubChem (CID 176618381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).