5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide

C42H49FN10O7 — CID 144926553

IUPAC5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide
SMILESCNC(=O)C(CCC=O)N(C=O)Cc1c(C)cccc1NC(=O)c1cnc(N2CCN(Cc3ccc(N4C(c5cc(C(C)C)c(O)cc5O)=NNC4O)cc3F)CC2)cn1
InChIInChI=1S/C42H49FN10O7/c1-25(2)29-18-30(37(57)19-36(29)56)39-48-49-42(60)53(39)28-11-10-27(32(43)17-28)22-50-12-14-51(15-13-50)38-21-45-34(20-46-38)40(58)47-33-8-5-7-26(3)31(33)23-52(24-55)35(9-6-16-54)41(59)44-4/h5,7-8,10-11,16-21,24-25,35,42,49,56-57,60H,6,9,12-15,22-23H2,1-4H3,(H,44,59)(H,47,58)
InChIKeyPDTHYQHSYUNOIH-UHFFFAOYSA-N
MW824.91 g/mol
LogP3.13
Rot. Bonds16

About 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide

5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide (PubChem CID 144926553) has the molecular formula C42H49FN10O7 and a molecular weight of 824.91 g/mol. Its IUPAC name is 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide
PubChem CID144926553
Molecular FormulaC42H49FN10O7
Molecular Weight824.91 g/mol
Exact Mass824.38
IUPAC Name5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide
SMILESCNC(=O)C(CCC=O)N(C=O)Cc1c(C)cccc1NC(=O)c1cnc(N2CCN(Cc3ccc(N4C(c5cc(C(C)C)c(O)cc5O)=NNC4O)cc3F)CC2)cn1
InChIInChI=1S/C42H49FN10O7/c1-25(2)29-18-30(37(57)19-36(29)56)39-48-49-42(60)53(39)28-11-10-27(32(43)17-28)22-50-12-14-51(15-13-50)38-21-45-34(20-46-38)40(58)47-33-8-5-7-26(3)31(33)23-52(24-55)35(9-6-16-54)41(59)44-4/h5,7-8,10-11,16-21,24-25,35,42,49,56-57,60H,6,9,12-15,22-23H2,1-4H3,(H,44,59)(H,47,58)
InChIKeyPDTHYQHSYUNOIH-UHFFFAOYSA-N
XLogP3.13
TPSA216.16 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.91
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 144840271
5-(4-formylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 109278953
N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide
CID 177335108
N-[2,6-di(propan-2-yl)phenyl]-5-(4-formylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109279005
2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
CID 177054542
N-(2,3-dimethylphenyl)-5-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 109273787
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
CID 136962833
(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
CID 155301585
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
CID 174550717
5-(4-benzylpiperazin-1-yl)-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 109272774
N-(2,4-dimethylphenyl)-5-(4-formylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278943
N-(2,6-dimethylphenyl)-5-(4-phenylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109285561

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide?
The IUPAC name of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide (CID 144926553) is 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide is CNC(=O)C(CCC=O)N(C=O)Cc1c(C)cccc1NC(=O)c1cnc(N2CCN(Cc3ccc(N4C(c5cc(C(C)C)c(O)cc5O)=NNC4O)cc3F)CC2)cn1.
What is the InChIKey of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide?
The InChIKey is PDTHYQHSYUNOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN10O7/c1-25(2)29-18-30(37(57)19-36(29)56)39-48-49-42(60)53(39)28-11-10-27(32(43)17-28)22-50-12-14-51(15-13-50)38-21-45-34(20-46-38)40(58)47-33-8-5-7-26(3)31(33)23-52(24-55)35(9-6-16-54)41(59)44-4/h5,7-8,10-11,16-21,24-25,35,42,49,56-57,60H,6,9,12-15,22-23H2,1-4H3,(H,44,59)(H,47,58).
What are the key properties of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide?
5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide has a molecular weight of 824.91 g/mol, XLogP of 3.13, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[2-[[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]-3-methylphenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 144926553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).