2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

C45H43N9O5S — CID 137003857

IUPAC2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)c2c1
InChIInChI=1S/C45H43N9O5S/c1-28(2)35-25-36(40(56)26-39(35)55)42-48-49-44(58)53(42)31-14-11-29(12-15-31)27-51-20-22-52(23-21-51)45(59)54-38-24-32(60-41-10-5-4-9-34(41)43(57)46-3)16-17-33(38)37(50-54)18-13-30-8-6-7-19-47-30/h4-19,24-26,28,55-56H,20-23,27H2,1-3H3,(H,46,57)(H,49,58)/b18-13+
InChIKeyBXVOZBMSWOVSMD-QGOAFFKASA-N
MW821.96 g/mol
LogP6.97
Rot. Bonds10

About 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (PubChem CID 137003857) has the molecular formula C45H43N9O5S and a molecular weight of 821.96 g/mol. Its IUPAC name is 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
PubChem CID137003857
Molecular FormulaC45H43N9O5S
Molecular Weight821.96 g/mol
Exact Mass821.31
IUPAC Name2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)c2c1
InChIInChI=1S/C45H43N9O5S/c1-28(2)35-25-36(40(56)26-39(35)55)42-48-49-44(58)53(42)31-14-11-29(12-15-31)27-51-20-22-52(23-21-51)45(59)54-38-24-32(60-41-10-5-4-9-34(41)43(57)46-3)16-17-33(38)37(50-54)18-13-30-8-6-7-19-47-30/h4-19,24-26,28,55-56H,20-23,27H2,1-3H3,(H,46,57)(H,49,58)/b18-13+
InChIKeyBXVOZBMSWOVSMD-QGOAFFKASA-N
XLogP6.97
TPSA174.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The IUPAC name of 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (CID 137003857) is 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The canonical SMILES for 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)c2c1.
What is the InChIKey of 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The InChIKey is BXVOZBMSWOVSMD-QGOAFFKASA-N. The full InChI is InChI=1S/C45H43N9O5S/c1-28(2)35-25-36(40(56)26-39(35)55)42-48-49-44(58)53(42)31-14-11-29(12-15-31)27-51-20-22-52(23-21-51)45(59)54-38-24-32(60-41-10-5-4-9-34(41)43(57)46-3)16-17-33(38)37(50-54)18-13-30-8-6-7-19-47-30/h4-19,24-26,28,55-56H,20-23,27H2,1-3H3,(H,46,57)(H,49,58)/b18-13+.
What are the key properties of 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide has a molecular weight of 821.96 g/mol, XLogP of 6.97, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 137003857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).