tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C65H72F2N12O8 — CID 170955108

About tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170955108) has the molecular formula C65H72F2N12O8 and a molecular weight of 1187.36 g/mol. Its IUPAC name is tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 170955108
• Molecular Formula: C65H72F2N12O8
• Molecular Weight: 1187.36 g/mol
• Exact Mass: 1186.56
• IUPAC Name: tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CO[C@@H](C)COc1nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C(=O)N6CCCC6C(=O)NC(CO)c6ccc(-c7ccncc7F)cc6)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1
• InChI: InChI=1S/C65H72F2N12O8/c1-35(2)58(62(83)76-24-8-9-54(76)61(82)70-53(33-80)41-19-17-38(18-20-41)44-22-23-68-29-50(44)67)79-32-52(74-75-79)40-13-10-37(11-14-40)12-21-45-49(66)27-51-48(28-69-73-51)55(45)56-46(39-15-16-39)26-47-57(59(56)81)71-63(86-34-36(3)85-7)72-60(47)77-30-43-25-42(77)31-78(43)64(84)87-65(4,5)6/h10-11,13-14,17-20,22-23,26-29,32,35-36,39,42-43,53-54,58,80-81H,8-9,12,15-16,21,24-25,30-31,33-34H2,1-7H3,(H,69,73)(H,70,82)/t36-,42?,43?,53?,54?,58?/m0/s1
• InChIKey: XHMJCXNNMQEKQE-VFBCDIJSSA-N
• XLogP: 9.79
• TPSA: 239.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.36
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 170955108) is tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CO[C@@H](C)COc1nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C(=O)N6CCCC6C(=O)NC(CO)c6ccc(-c7ccncc7F)cc6)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1.

What is the InChIKey of tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XHMJCXNNMQEKQE-VFBCDIJSSA-N. The full InChI is InChI=1S/C65H72F2N12O8/c1-35(2)58(62(83)76-24-8-9-54(76)61(82)70-53(33-80)41-19-17-38(18-20-41)44-22-23-68-29-50(44)67)79-32-52(74-75-79)40-13-10-37(11-14-40)12-21-45-49(66)27-51-48(28-69-73-51)55(45)56-46(39-15-16-39)26-47-57(59(56)81)71-63(86-34-36(3)85-7)72-60(47)77-30-43-25-42(77)31-78(43)64(84)87-65(4,5)6/h10-11,13-14,17-20,22-23,26-29,32,35-36,39,42-43,53-54,58,80-81H,8-9,12,15-16,21,24-25,30-31,33-34H2,1-7H3,(H,69,73)(H,70,82)/t36-,42?,43?,53?,54?,58?/m0/s1.

What are the key properties of tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1187.36 g/mol, XLogP of 9.79, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-cyclopropyl-7-[6-fluoro-5-[2-[4-[1-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170955108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).