2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide

C39H32F2N10O5 — CID 146874763

IUPAC2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
SMILES[H]/N=C(\NCCC1(CCC#C)N=N1)NC(=O)c1c(Oc2cc(F)c(-c3c(C#N)ccc(O)c3C(=O)N=C(N)N)cc2OC)ccc(C#N)c1-c1cccc(F)c1C
InChIInChI=1S/C39H32F2N10O5/c1-4-5-13-39(50-51-39)14-15-47-38(46)49-36(54)34-28(12-10-22(19-43)31(34)23-7-6-8-25(40)20(23)2)56-30-17-26(41)24(16-29(30)55-3)32-21(18-42)9-11-27(52)33(32)35(53)48-37(44)45/h1,6-12,16-17,52H,5,13-15H2,2-3H3,(H4,44,45,48,53)(H3,46,47,49,54)
InChIKeySPHAPJXMLVLYGO-UHFFFAOYSA-N
MW758.75 g/mol
LogP5.49
Rot. Bonds12

About 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide

2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide (PubChem CID 146874763) has the molecular formula C39H32F2N10O5 and a molecular weight of 758.75 g/mol. Its IUPAC name is 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide.

Molecular Properties

Compound Name2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
PubChem CID146874763
Molecular FormulaC39H32F2N10O5
Molecular Weight758.75 g/mol
Exact Mass758.25
IUPAC Name2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
SMILES[H]/N=C(\NCCC1(CCC#C)N=N1)NC(=O)c1c(Oc2cc(F)c(-c3c(C#N)ccc(O)c3C(=O)N=C(N)N)cc2OC)ccc(C#N)c1-c1cccc(F)c1C
InChIInChI=1S/C39H32F2N10O5/c1-4-5-13-39(50-51-39)14-15-47-38(46)49-36(54)34-28(12-10-22(19-43)31(34)23-7-6-8-25(40)20(23)2)56-30-17-26(41)24(16-29(30)55-3)32-21(18-42)9-11-27(52)33(32)35(53)48-37(44)45/h1,6-12,16-17,52H,5,13-15H2,2-3H3,(H4,44,45,48,53)(H3,46,47,49,54)
InChIKeySPHAPJXMLVLYGO-UHFFFAOYSA-N
XLogP5.49
TPSA257.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.75
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide
CID 146508128
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-methylbenzamide
CID 146508171
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916
2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
CID 146508004
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
CID 166416909
3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
CID 146507998
2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide
CID 146508072
N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide
CID 162489117
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The IUPAC name of 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide (CID 146874763) is 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide.
What is the SMILES notation for 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The canonical SMILES for 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide is [H]/N=C(\NCCC1(CCC#C)N=N1)NC(=O)c1c(Oc2cc(F)c(-c3c(C#N)ccc(O)c3C(=O)N=C(N)N)cc2OC)ccc(C#N)c1-c1cccc(F)c1C.
What is the InChIKey of 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The InChIKey is SPHAPJXMLVLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F2N10O5/c1-4-5-13-39(50-51-39)14-15-47-38(46)49-36(54)34-28(12-10-22(19-43)31(34)23-7-6-8-25(40)20(23)2)56-30-17-26(41)24(16-29(30)55-3)32-21(18-42)9-11-27(52)33(32)35(53)48-37(44)45/h1,6-12,16-17,52H,5,13-15H2,2-3H3,(H4,44,45,48,53)(H3,46,47,49,54).
What are the key properties of 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide has a molecular weight of 758.75 g/mol, XLogP of 5.49, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide is sourced from PubChem (CID 146874763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).