tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C48H55F5N8O4S — CID 178018899

About tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178018899) has the molecular formula C48H55F5N8O4S and a molecular weight of 935.08 g/mol. Its IUPAC name is tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178018899
• Molecular Formula: C48H55F5N8O4S
• Molecular Weight: 935.08 g/mol
• Exact Mass: 934.40
• IUPAC Name: tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#CCCC1CCN(C[C@@]2(COc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4c(n3)sc3c(-c5c(C(F)(F)F)c(C)cc6c5cnn6C5CCCCO5)nccc34)CC2(F)F)CC1
• InChI: InChI=1S/C48H55F5N8O4S/c1-6-7-10-29-15-18-58(19-16-29)26-46(25-47(46,49)50)27-64-43-56-41(59-23-30-12-13-31(24-59)60(30)44(62)65-45(3,4)5)37-32-14-17-54-39(40(32)66-42(37)57-43)36-33-22-55-61(35-11-8-9-20-63-35)34(33)21-28(2)38(36)48(51,52)53/h1,14,17,21-22,29-31,35H,7-13,15-16,18-20,23-27H2,2-5H3/t30?,31?,35?,46-/m1/s1
• InChIKey: QALPJFMRDNVERW-GCOIVBBUSA-N
• XLogP: 10.40
• TPSA: 110.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.08
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178018899) is tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#CCCC1CCN(C[C@@]2(COc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4c(n3)sc3c(-c5c(C(F)(F)F)c(C)cc6c5cnn6C5CCCCO5)nccc34)CC2(F)F)CC1.

What is the InChIKey of tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is QALPJFMRDNVERW-GCOIVBBUSA-N. The full InChI is InChI=1S/C48H55F5N8O4S/c1-6-7-10-29-15-18-58(19-16-29)26-46(25-47(46,49)50)27-64-43-56-41(59-23-30-12-13-31(24-59)60(30)44(62)65-45(3,4)5)37-32-14-17-54-39(40(32)66-42(37)57-43)36-33-22-55-61(35-11-8-9-20-63-35)34(33)21-28(2)38(36)48(51,52)53/h1,14,17,21-22,29-31,35H,7-13,15-16,18-20,23-27H2,2-5H3/t30?,31?,35?,46-/m1/s1.

What are the key properties of tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 935.08 g/mol, XLogP of 10.40, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178018899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).