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

C32H31FN8O2 — CID 172558462

IUPAC3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
SMILESCc1c(-c2nnc3c(ccn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H31FN8O2/c1-18-24(16-36-41(18)17-32-12-19-8-20(13-32)10-21(9-19)14-32)28-27(31(42)43)23-5-7-40(30(23)39-38-28)22-11-25(33)29(35-15-22)37-26-4-2-3-6-34-26/h2-7,11,15-16,19-21H,8-10,12-14,17H2,1H3,(H,42,43)(H,34,35,37)
InChIKeyVZKBFDNTTGFEPS-UHFFFAOYSA-N
MW578.65 g/mol
LogP6.18
Rot. Bonds7

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

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid (PubChem CID 172558462) has the molecular formula C32H31FN8O2 and a molecular weight of 578.65 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-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)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
PubChem CID172558462
Molecular FormulaC32H31FN8O2
Molecular Weight578.65 g/mol
Exact Mass578.26
IUPAC Name3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid
SMILESCc1c(-c2nnc3c(ccn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H31FN8O2/c1-18-24(16-36-41(18)17-32-12-19-8-20(13-32)10-21(9-19)14-32)28-27(31(42)43)23-5-7-40(30(23)39-38-28)22-11-25(33)29(35-15-22)37-26-4-2-3-6-34-26/h2-7,11,15-16,19-21H,8-10,12-14,17H2,1H3,(H,42,43)(H,34,35,37)
InChIKeyVZKBFDNTTGFEPS-UHFFFAOYSA-N
XLogP6.18
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 ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(1-adamantylmethyl)-5-methylpyrazol-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-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)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid (CID 172558462) is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-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)-5-methylpyrazol-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)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid is Cc1c(-c2nnc3c(ccn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
The InChIKey is VZKBFDNTTGFEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2/c1-18-24(16-36-41(18)17-32-12-19-8-20(13-32)10-21(9-19)14-32)28-27(31(42)43)23-5-7-40(30(23)39-38-28)22-11-25(33)29(35-15-22)37-26-4-2-3-6-34-26/h2-7,11,15-16,19-21H,8-10,12-14,17H2,1H3,(H,42,43)(H,34,35,37).
What are the key properties of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid?
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 6.18, 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)-5-methylpyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylic acid is sourced from PubChem (CID 172558462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).