trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C24H29N7O4 — CID 159501528

IUPACtrans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2cc(OC3CC3)cnn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H29N7O4/c1-14-21(35-17-5-3-4-15(10-17)24(32)33)9-8-19(27-14)23-20(31(2)30-29-23)13-25-22-11-18(12-26-28-22)34-16-6-7-16/h8-9,11-12,15-17H,3-7,10,13H2,1-2H3,(H,25,28)(H,32,33)/t15-,17-/m0/s1
InChIKeyLZLDUVDNRPINEO-RDJZCZTQSA-N
MW479.54 g/mol
LogP3.15
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159501528) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID159501528
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2cc(OC3CC3)cnn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H29N7O4/c1-14-21(35-17-5-3-4-15(10-17)24(32)33)9-8-19(27-14)23-20(31(2)30-29-23)13-25-22-11-18(12-26-28-22)34-16-6-7-16/h8-9,11-12,15-17H,3-7,10,13H2,1-2H3,(H,25,28)(H,32,33)/t15-,17-/m0/s1
InChIKeyLZLDUVDNRPINEO-RDJZCZTQSA-N
XLogP3.15
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159501528) is trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2cc(OC3CC3)cnn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LZLDUVDNRPINEO-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-14-21(35-17-5-3-4-15(10-17)24(32)33)9-8-19(27-14)23-20(31(2)30-29-23)13-25-22-11-18(12-26-28-22)34-16-6-7-16/h8-9,11-12,15-17H,3-7,10,13H2,1-2H3,(H,25,28)(H,32,33)/t15-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159501528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).