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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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