2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide

C37H37F2N7O2S — CID 163388532

IUPAC2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIInChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)
InChIKeyXGCQKFFIRIFVIZ-UHFFFAOYSA-N
MW681.81 g/mol
LogP6.20
Rot. Bonds8

About 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide

2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 163388532) has the molecular formula C37H37F2N7O2S and a molecular weight of 681.81 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID163388532
Molecular FormulaC37H37F2N7O2S
Molecular Weight681.81 g/mol
Exact Mass681.27
IUPAC Name2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIInChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)
InChIKeyXGCQKFFIRIFVIZ-UHFFFAOYSA-N
XLogP6.20
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide (CID 163388532) is 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide is Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12.
What is the InChIKey of 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XGCQKFFIRIFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48).
What are the key properties of 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide?
2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 681.81 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 163388532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).