tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H47F4N7O4 — CID 171769959

About tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769959) has the molecular formula C37H47F4N7O4 and a molecular weight of 729.82 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769959
• Molecular Formula: C37H47F4N7O4
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.36
• IUPAC Name: tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc2[nH]ncc2c(C2Cc3nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc(N4C[C@H]5CC[C@@](C)(C4)N5C(=O)OC(C)(C)C)c3CO2)c1C(F)(F)F
• InChI: InChI=1S/C37H47F4N7O4/c1-21-12-27-24(14-42-45-27)29(30(21)37(39,40)41)28-13-26-25(17-50-28)31(44-32(43-26)51-20-36(9-10-36)19-46-11-7-22(38)15-46)47-16-23-6-8-35(5,18-47)48(23)33(49)52-34(2,3)4/h12,14,22-23,28H,6-11,13,15-20H2,1-5H3,(H,42,45)/t22-,23-,28?,35+/m1/s1
• InChIKey: AOCNBOJPWCKHHZ-SOSVOLBVSA-N
• XLogP: 6.68
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769959) is tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc2[nH]ncc2c(C2Cc3nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc(N4C[C@H]5CC[C@@](C)(C4)N5C(=O)OC(C)(C)C)c3CO2)c1C(F)(F)F.

What is the InChIKey of tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AOCNBOJPWCKHHZ-SOSVOLBVSA-N. The full InChI is InChI=1S/C37H47F4N7O4/c1-21-12-27-24(14-42-45-27)29(30(21)37(39,40)41)28-13-26-25(17-50-28)31(44-32(43-26)51-20-36(9-10-36)19-46-11-7-22(38)15-46)47-16-23-6-8-35(5,18-47)48(23)33(49)52-34(2,3)4/h12,14,22-23,28H,6-11,13,15-20H2,1-5H3,(H,42,45)/t22-,23-,28?,35+/m1/s1.

What are the key properties of tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 729.82 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).