2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C31H31N7O7S — CID 90317429

IUPAC2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cccc(-c3nc4cc(NC(=O)c5c(C(=O)N6CCOCC6)cnn5C)ccn4n3)c2)cc1
InChIInChI=1S/C31H31N7O7S/c1-21-6-8-25(9-7-21)46(41,42)45-17-16-44-24-5-3-4-22(18-24)29-34-27-19-23(10-11-38(27)35-29)33-30(39)28-26(20-32-36(28)2)31(40)37-12-14-43-15-13-37/h3-11,18-20H,12-17H2,1-2H3,(H,33,39)
InChIKeyJGJCNIZVWNTQDC-UHFFFAOYSA-N
MW645.70 g/mol
LogP2.95
Rot. Bonds10

About 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 90317429) has the molecular formula C31H31N7O7S and a molecular weight of 645.70 g/mol. Its IUPAC name is 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID90317429
Molecular FormulaC31H31N7O7S
Molecular Weight645.70 g/mol
Exact Mass645.20
IUPAC Name2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cccc(-c3nc4cc(NC(=O)c5c(C(=O)N6CCOCC6)cnn5C)ccn4n3)c2)cc1
InChIInChI=1S/C31H31N7O7S/c1-21-6-8-25(9-7-21)46(41,42)45-17-16-44-24-5-3-4-22(18-24)29-34-27-19-23(10-11-38(27)35-29)33-30(39)28-26(20-32-36(28)2)31(40)37-12-14-43-15-13-37/h3-11,18-20H,12-17H2,1-2H3,(H,33,39)
InChIKeyJGJCNIZVWNTQDC-UHFFFAOYSA-N
XLogP2.95
TPSA159.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 90317429) is 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cccc(-c3nc4cc(NC(=O)c5c(C(=O)N6CCOCC6)cnn5C)ccn4n3)c2)cc1.
What is the InChIKey of 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is JGJCNIZVWNTQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O7S/c1-21-6-8-25(9-7-21)46(41,42)45-17-16-44-24-5-3-4-22(18-24)29-34-27-19-23(10-11-38(27)35-29)33-30(39)28-26(20-32-36(28)2)31(40)37-12-14-43-15-13-37/h3-11,18-20H,12-17H2,1-2H3,(H,33,39).
What are the key properties of 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 645.70 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90317429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).