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

C27H28F4N6O4S — CID 130252527

IUPAC7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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)NCC(C)(F)F)CC2
InChIInChI=1S/C27H28F4N6O4S/c1-26(30,31)13-32-23(40)14-6-8-27(9-7-14)35(2)25(41)20-22(39)21(38)17(12-37(20)36(27)3)24-34-33-19(42-24)10-15-4-5-16(28)11-18(15)29/h4-5,11-12,14,39H,6-10,13H2,1-3H3,(H,32,40)
InChIKeyLQJLAVWNDCJLDA-UHFFFAOYSA-N
MW608.62 g/mol
LogP3.25
Rot. Bonds6

About 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (PubChem CID 130252527) has the molecular formula C27H28F4N6O4S and a molecular weight of 608.62 g/mol. Its IUPAC name is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
PubChem CID130252527
Molecular FormulaC27H28F4N6O4S
Molecular Weight608.62 g/mol
Exact Mass608.18
IUPAC Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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)NCC(C)(F)F)CC2
InChIInChI=1S/C27H28F4N6O4S/c1-26(30,31)13-32-23(40)14-6-8-27(9-7-14)35(2)25(41)20-22(39)21(38)17(12-37(20)36(27)3)24-34-33-19(42-24)10-15-4-5-16(28)11-18(15)29/h4-5,11-12,14,39H,6-10,13H2,1-3H3,(H,32,40)
InChIKeyLQJLAVWNDCJLDA-UHFFFAOYSA-N
XLogP3.25
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (CID 130252527) is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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)NCC(C)(F)F)CC2.
What is the InChIKey of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The InChIKey is LQJLAVWNDCJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O4S/c1-26(30,31)13-32-23(40)14-6-8-27(9-7-14)35(2)25(41)20-22(39)21(38)17(12-37(20)36(27)3)24-34-33-19(42-24)10-15-4-5-16(28)11-18(15)29/h4-5,11-12,14,39H,6-10,13H2,1-3H3,(H,32,40).
What are the key properties of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-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]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is sourced from PubChem (CID 130252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).