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

C33H33FN8O2 — CID 172558550

IUPACethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
InChIInChI=1S/C33H33FN8O2/c1-2-44-32(43)28-25-6-8-42(24-12-26(34)30(36-17-24)38-27-5-3-4-7-35-27)31(25)40-39-29(28)23-16-37-41(18-23)19-33-13-20-9-21(14-33)11-22(10-20)15-33/h3-8,12,16-18,20-22H,2,9-11,13-15,19H2,1H3,(H,35,36,38)
InChIKeyZYIHASHLQQUNSA-UHFFFAOYSA-N
MW592.68 g/mol
LogP6.35
Rot. Bonds8

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

ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate (PubChem CID 172558550) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate
PubChem CID172558550
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Nameethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1
InChIInChI=1S/C33H33FN8O2/c1-2-44-32(43)28-25-6-8-42(24-12-26(34)30(36-17-24)38-27-5-3-4-7-35-27)31(25)40-39-29(28)23-16-37-41(18-23)19-33-13-20-9-21(14-33)11-22(10-20)15-33/h3-8,12,16-18,20-22H,2,9-11,13-15,19H2,1H3,(H,35,36,38)
InChIKeyZYIHASHLQQUNSA-UHFFFAOYSA-N
XLogP6.35
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate?
The IUPAC name of ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate (CID 172558550) is ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate is CCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)nnc2c1ccn2-c1cnc(Nc2ccccn2)c(F)c1.
What is the InChIKey of ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate?
The InChIKey is ZYIHASHLQQUNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-2-44-32(43)28-25-6-8-42(24-12-26(34)30(36-17-24)38-27-5-3-4-7-35-27)31(25)40-39-29(28)23-16-37-41(18-23)19-33-13-20-9-21(14-33)11-22(10-20)15-33/h3-8,12,16-18,20-22H,2,9-11,13-15,19H2,1H3,(H,35,36,38).
What are the key properties of ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate?
ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate has a molecular weight of 592.68 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(1-adamantylmethyl)pyrazol-4-yl]-7-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]pyrrolo[2,3-c]pyridazine-4-carboxylate is sourced from PubChem (CID 172558550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).