trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate

C20H22FN3O3 — CID 154763886

IUPACtrans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](O)[C@@H](N2CCc3nnc(-c4ccc(F)cc4)cc3C2)C1
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)13-9-18(19(25)10-13)24-7-6-16-14(11-24)8-17(23-22-16)12-2-4-15(21)5-3-12/h2-5,8,13,18-19,25H,6-7,9-11H2,1H3/t13?,18-,19-/m0/s1
InChIKeyCVKVICUFGABZRT-XQGIULPISA-N
MW371.41 g/mol
LogP1.95
Rot. Bonds3

About trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate

trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 154763886) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID154763886
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nametrans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](O)[C@@H](N2CCc3nnc(-c4ccc(F)cc4)cc3C2)C1
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)13-9-18(19(25)10-13)24-7-6-16-14(11-24)8-17(23-22-16)12-2-4-15(21)5-3-12/h2-5,8,13,18-19,25H,6-7,9-11H2,1H3/t13?,18-,19-/m0/s1
InChIKeyCVKVICUFGABZRT-XQGIULPISA-N
XLogP1.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate (CID 154763886) is trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate is COC(=O)C1C[C@H](O)[C@@H](N2CCc3nnc(-c4ccc(F)cc4)cc3C2)C1.
What is the InChIKey of trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is CVKVICUFGABZRT-XQGIULPISA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-27-20(26)13-9-18(19(25)10-13)24-7-6-16-14(11-24)8-17(23-22-16)12-2-4-15(21)5-3-12/h2-5,8,13,18-19,25H,6-7,9-11H2,1H3/t13?,18-,19-/m0/s1.
What are the key properties of trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate?
trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 154763886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).