(2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H71F5N12O6S2 — CID 178018625

About (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178018625) has the molecular formula C62H71F5N12O6S2 and a molecular weight of 1239.45 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 178018625
• Molecular Formula: C62H71F5N12O6S2
• Molecular Weight: 1239.45 g/mol
• Exact Mass: 1238.50
• IUPAC Name: (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OC[C@]4(CN5CCC6(CCC(OCC(=O)N[C@@H](C(=O)N7C[C@@H](O)C[C@@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)C5)CC4(F)F)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F
• InChI: InChI=1S/C62H71F5N12O6S2/c1-33-20-43-42(23-71-76-43)46(48(33)62(65,66)67)49-51-41(14-18-68-49)47-53(78-24-37-10-11-38(25-78)72-37)74-57(75-55(47)87-51)85-31-60(28-61(60,63)64)30-77-19-17-59(29-77)15-12-40(13-16-59)84-27-45(81)73-52(58(3,4)5)56(83)79-26-39(80)21-44(79)54(82)69-22-35-6-8-36(9-7-35)50-34(2)70-32-86-50/h6-9,14,18,20,23,32,37-40,44,52,72,80H,10-13,15-17,19,21-22,24-31H2,1-5H3,(H,69,82)(H,71,76)(H,73,81)/t37?,38?,39-,40?,44+,52-,59?,60+/m0/s1
• InChIKey: QVBUEQLXJYBSDA-IMVGDPECSA-N
• XLogP: 9.35
• TPSA: 215.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.45
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 178018625) is (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OC[C@]4(CN5CCC6(CCC(OCC(=O)N[C@@H](C(=O)N7C[C@@H](O)C[C@@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)C5)CC4(F)F)nc(N4CC5CCC(C4)N5)c23)c1C(F)(F)F.

What is the InChIKey of (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QVBUEQLXJYBSDA-IMVGDPECSA-N. The full InChI is InChI=1S/C62H71F5N12O6S2/c1-33-20-43-42(23-71-76-43)46(48(33)62(65,66)67)49-51-41(14-18-68-49)47-53(78-24-37-10-11-38(25-78)72-37)74-57(75-55(47)87-51)85-31-60(28-61(60,63)64)30-77-19-17-59(29-77)15-12-40(13-16-59)84-27-45(81)73-52(58(3,4)5)56(83)79-26-39(80)21-44(79)54(82)69-22-35-6-8-36(9-7-35)50-34(2)70-32-86-50/h6-9,14,18,20,23,32,37-40,44,52,72,80H,10-13,15-17,19,21-22,24-31H2,1-5H3,(H,69,82)(H,71,76)(H,73,81)/t37?,38?,39-,40?,44+,52-,59?,60+/m0/s1.

What are the key properties of (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1239.45 g/mol, XLogP of 9.35, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-2-[[2-[[2-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).