N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C38H29F2N9O2S — CID 135277871

IUPACN-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/C=C(\C=N\[H])c1ccc2c(c1)c(NC(=O)c1scnc1C)nn2Cc1ccc(F)cc1)C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C38H29F2N9O2S/c1-22-34(52-21-43-22)38(51)45-36-30-16-25(10-15-33(30)49(47-36)20-24-8-13-28(40)14-9-24)26(18-41)17-31(42)37(50)44-35-29-4-2-3-5-32(29)48(46-35)19-23-6-11-27(39)12-7-23/h2-18,21,41-42H,19-20H2,1H3,(H,44,46,50)(H,45,47,51)/b26-17+,41-18+,42-31-
InChIKeyXYNBTQLWHPAOOI-VQKHECTPSA-N
MW713.77 g/mol
LogP7.47
Rot. Bonds11

About N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 135277871) has the molecular formula C38H29F2N9O2S and a molecular weight of 713.77 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID135277871
Molecular FormulaC38H29F2N9O2S
Molecular Weight713.77 g/mol
Exact Mass713.21
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/C=C(\C=N\[H])c1ccc2c(c1)c(NC(=O)c1scnc1C)nn2Cc1ccc(F)cc1)C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C38H29F2N9O2S/c1-22-34(52-21-43-22)38(51)45-36-30-16-25(10-15-33(30)49(47-36)20-24-8-13-28(40)14-9-24)26(18-41)17-31(42)37(50)44-35-29-4-2-3-5-32(29)48(46-35)19-23-6-11-27(39)12-7-23/h2-18,21,41-42H,19-20H2,1H3,(H,44,46,50)(H,45,47,51)/b26-17+,41-18+,42-31-
InChIKeyXYNBTQLWHPAOOI-VQKHECTPSA-N
XLogP7.47
TPSA154.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 135277871) is N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is [H]/N=C(/C=C(\C=N\[H])c1ccc2c(c1)c(NC(=O)c1scnc1C)nn2Cc1ccc(F)cc1)C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XYNBTQLWHPAOOI-VQKHECTPSA-N. The full InChI is InChI=1S/C38H29F2N9O2S/c1-22-34(52-21-43-22)38(51)45-36-30-16-25(10-15-33(30)49(47-36)20-24-8-13-28(40)14-9-24)26(18-41)17-31(42)37(50)44-35-29-4-2-3-5-32(29)48(46-35)19-23-6-11-27(39)12-7-23/h2-18,21,41-42H,19-20H2,1H3,(H,44,46,50)(H,45,47,51)/b26-17+,41-18+,42-31-.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 713.77 g/mol, XLogP of 7.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-5-[(Z)-5-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]amino]-1,4-diimino-5-oxopent-2-en-2-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135277871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).