(3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol

C19H27N7O4S — CID 174112367

IUPAC(3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol
SMILESCCOc1c(-c2cn[nH]c2)ccn2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H](O)[C@H]3C)nc12
InChIInChI=1S/C19H27N7O4S/c1-4-30-17-14(13-9-20-21-10-13)5-8-26-18(17)23-19(24-26)22-15-6-7-25(31(3,28)29)11-16(27)12(15)2/h5,8-10,12,15-16,27H,4,6-7,11H2,1-3H3,(H,20,21)(H,22,24)/t12-,15-,16-/m0/s1
InChIKeyAETHSGMVYJXUQL-RCBQFDQVSA-N
MW449.54 g/mol
LogP0.96
Rot. Bonds6

About (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol

(3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol (PubChem CID 174112367) has the molecular formula C19H27N7O4S and a molecular weight of 449.54 g/mol. Its IUPAC name is (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol
PubChem CID174112367
Molecular FormulaC19H27N7O4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC Name(3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol
SMILESCCOc1c(-c2cn[nH]c2)ccn2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H](O)[C@H]3C)nc12
InChIInChI=1S/C19H27N7O4S/c1-4-30-17-14(13-9-20-21-10-13)5-8-26-18(17)23-19(24-26)22-15-6-7-25(31(3,28)29)11-16(27)12(15)2/h5,8-10,12,15-16,27H,4,6-7,11H2,1-3H3,(H,20,21)(H,22,24)/t12-,15-,16-/m0/s1
InChIKeyAETHSGMVYJXUQL-RCBQFDQVSA-N
XLogP0.96
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol?
The IUPAC name of (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol (CID 174112367) is (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol.
What is the SMILES notation for (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol?
The canonical SMILES for (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol is CCOc1c(-c2cn[nH]c2)ccn2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H](O)[C@H]3C)nc12.
What is the InChIKey of (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol?
The InChIKey is AETHSGMVYJXUQL-RCBQFDQVSA-N. The full InChI is InChI=1S/C19H27N7O4S/c1-4-30-17-14(13-9-20-21-10-13)5-8-26-18(17)23-19(24-26)22-15-6-7-25(31(3,28)29)11-16(27)12(15)2/h5,8-10,12,15-16,27H,4,6-7,11H2,1-3H3,(H,20,21)(H,22,24)/t12-,15-,16-/m0/s1.
What are the key properties of (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol?
(3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol has a molecular weight of 449.54 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-methyl-1-methylsulfonylazepan-3-ol is sourced from PubChem (CID 174112367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).