3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

C78H102F3N15O11S — CID 167037104

About 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 167037104) has the molecular formula C78H102F3N15O11S and a molecular weight of 1514.83 g/mol. Its IUPAC name is 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• PubChem CID: 167037104
• Molecular Formula: C78H102F3N15O11S
• Molecular Weight: 1514.83 g/mol
• Exact Mass: 1513.76
• IUPAC Name: 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2CCC(c3ccc(Nc4nc(N5CCCCC5)cnc4C(N)=O)cc3)CC2)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1
• InChI: InChI=1S/C78H102F3N15O11S/c1-49-69(108-48-85-49)53-16-17-54(64(39-53)107-37-36-104-32-30-92(7)44-50-14-22-57(23-15-50)96-45-55-38-62(59(77(5,6)103)41-61(55)91-96)88-73(100)60-12-11-13-65(87-60)78(79,80)81)42-84-74(101)63-40-58(97)46-95(63)75(102)70(76(2,3)4)90-67(98)47-106-35-34-105-33-31-93-28-24-52(25-29-93)51-18-20-56(21-19-51)86-72-68(71(82)99)83-43-66(89-72)94-26-9-8-10-27-94/h11-13,16-21,38-39,41,43,45,48,50,52,57-58,63,70,97,103H,8-10,14-15,22-37,40,42,44,46-47H2,1-7H3,(H2,82,99)(H,84,101)(H,86,89)(H,88,100)(H,90,98)/t50?,57?,58-,63+,70-/m1/s1
• InChIKey: AGOCALBADAPMSD-SKFQIMFOSA-N
• XLogP: 9.76
• TPSA: 319.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.83
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 167037104) is 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2CCC(c3ccc(Nc4nc(N5CCCCC5)cnc4C(N)=O)cc3)CC2)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1.

What is the InChIKey of 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The InChIKey is AGOCALBADAPMSD-SKFQIMFOSA-N. The full InChI is InChI=1S/C78H102F3N15O11S/c1-49-69(108-48-85-49)53-16-17-54(64(39-53)107-37-36-104-32-30-92(7)44-50-14-22-57(23-15-50)96-45-55-38-62(59(77(5,6)103)41-61(55)91-96)88-73(100)60-12-11-13-65(87-60)78(79,80)81)42-84-74(101)63-40-58(97)46-95(63)75(102)70(76(2,3)4)90-67(98)47-106-35-34-105-33-31-93-28-24-52(25-29-93)51-18-20-56(21-19-51)86-72-68(71(82)99)83-43-66(89-72)94-26-9-8-10-27-94/h11-13,16-21,38-39,41,43,45,48,50,52,57-58,63,70,97,103H,8-10,14-15,22-37,40,42,44,46-47H2,1-7H3,(H2,82,99)(H,84,101)(H,86,89)(H,88,100)(H,90,98)/t50?,57?,58-,63+,70-/m1/s1.

What are the key properties of 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 1514.83 g/mol, XLogP of 9.76, 32 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 167037104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).