7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

C29H29F2N7O4S — CID 130252530

About 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (PubChem CID 130252530) has the molecular formula C29H29F2N7O4S and a molecular weight of 609.66 g/mol. Its IUPAC name is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.

Molecular Properties

• Compound Name: 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
• PubChem CID: 130252530
• Molecular Formula: C29H29F2N7O4S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.20
• IUPAC Name: 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
• SMILES: CN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C(=O)NCC1=CCN=C1)CC2
• InChI: InChI=1S/C29H29F2N7O4S/c1-36-28(42)23-25(40)24(39)20(27-35-34-22(43-27)11-18-3-4-19(30)12-21(18)31)15-38(23)37(2)29(36)8-5-17(6-9-29)26(41)33-14-16-7-10-32-13-16/h3-4,7,12-13,15,17,40H,5-6,8-11,14H2,1-2H3,(H,33,41)
• InChIKey: ZAWOTAXIABRIJA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (CID 130252530) is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[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)NCC1=CCN=C1)CC2.

What is the InChIKey of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?

The InChIKey is ZAWOTAXIABRIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4S/c1-36-28(42)23-25(40)24(39)20(27-35-34-22(43-27)11-18-3-4-19(30)12-21(18)31)15-38(23)37(2)29(36)8-5-17(6-9-29)26(41)33-14-16-7-10-32-13-16/h3-4,7,12-13,15,17,40H,5-6,8-11,14H2,1-2H3,(H,33,41).

What are the key properties of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is sourced from PubChem (CID 130252530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).