7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

C29H30F2N8O4S — CID 118517650

IUPAC7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
SMILESCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C(=O)NCc1cn(C)cn1)CC2
InChIInChI=1S/C29H30F2N8O4S/c1-36-13-19(33-15-36)12-32-26(42)16-6-8-29(9-7-16)37(2)28(43)23-25(41)24(40)20(14-39(23)38(29)3)27-35-34-22(44-27)10-17-4-5-18(30)11-21(17)31/h4-5,11,13-16,41H,6-10,12H2,1-3H3,(H,32,42)
InChIKeyWVNGLCWJALRGDY-UHFFFAOYSA-N
MW624.67 g/mol
LogP2.53
Rot. Bonds6

About 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (PubChem CID 118517650) has the molecular formula C29H30F2N8O4S and a molecular weight of 624.67 g/mol. Its IUPAC name is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.

Molecular Properties

Compound Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
PubChem CID118517650
Molecular FormulaC29H30F2N8O4S
Molecular Weight624.67 g/mol
Exact Mass624.21
IUPAC Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
SMILESCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C(=O)NCc1cn(C)cn1)CC2
InChIInChI=1S/C29H30F2N8O4S/c1-36-13-19(33-15-36)12-32-26(42)16-6-8-29(9-7-16)37(2)28(43)23-25(41)24(40)20(14-39(23)38(29)3)27-35-34-22(44-27)10-17-4-5-18(30)11-21(17)31/h4-5,11,13-16,41H,6-10,12H2,1-3H3,(H,32,42)
InChIKeyWVNGLCWJALRGDY-UHFFFAOYSA-N
XLogP2.53
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The IUPAC name of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (CID 118517650) is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.
What is the SMILES notation for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The canonical SMILES for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is CN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C(=O)NCc1cn(C)cn1)CC2.
What is the InChIKey of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The InChIKey is WVNGLCWJALRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4S/c1-36-13-19(33-15-36)12-32-26(42)16-6-8-29(9-7-16)37(2)28(43)23-25(41)24(40)20(14-39(23)38(29)3)27-35-34-22(44-27)10-17-4-5-18(30)11-21(17)31/h4-5,11,13-16,41H,6-10,12H2,1-3H3,(H,32,42).
What are the key properties of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide has a molecular weight of 624.67 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is sourced from PubChem (CID 118517650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).