(2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol

C24H31F2N7O — CID 90327265

IUPAC(2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol
SMILESCc1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(CN(N)CCN)c2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C24H31F2N7O/c1-16-3-5-18(6-4-16)23-29-22-14-31(11-12-33(22)30-23)17(2)24(34,15-32(28)10-9-27)20-8-7-19(25)13-21(20)26/h3-8,13,17,34H,9-12,14-15,27-28H2,1-2H3/t17-,24-/m1/s1
InChIKeyWDMMVOOTWPKZCX-MZNJEOGPSA-N
MW471.56 g/mol
LogP1.76
Rot. Bonds8

About (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol

(2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol (PubChem CID 90327265) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol
PubChem CID90327265
Molecular FormulaC24H31F2N7O
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name(2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol
SMILESCc1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(CN(N)CCN)c2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C24H31F2N7O/c1-16-3-5-18(6-4-16)23-29-22-14-31(11-12-33(22)30-23)17(2)24(34,15-32(28)10-9-27)20-8-7-19(25)13-21(20)26/h3-8,13,17,34H,9-12,14-15,27-28H2,1-2H3/t17-,24-/m1/s1
InChIKeyWDMMVOOTWPKZCX-MZNJEOGPSA-N
XLogP1.76
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol?
The IUPAC name of (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol (CID 90327265) is (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol is Cc1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(CN(N)CCN)c2ccc(F)cc2F)C3)cc1.
What is the InChIKey of (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol?
The InChIKey is WDMMVOOTWPKZCX-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H31F2N7O/c1-16-3-5-18(6-4-16)23-29-22-14-31(11-12-33(22)30-23)17(2)24(34,15-32(28)10-9-27)20-8-7-19(25)13-21(20)26/h3-8,13,17,34H,9-12,14-15,27-28H2,1-2H3/t17-,24-/m1/s1.
What are the key properties of (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol?
(2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol has a molecular weight of 471.56 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[amino(2-aminoethyl)amino]-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]butan-2-ol is sourced from PubChem (CID 90327265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).