tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate

C35H42F2N6O2 — CID 158713164

IUPACtert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCC(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C35H42F2N6O2/c1-20(2)43-21(3)41-33-29(36)10-24(11-31(33)43)27-12-25(38-16-30(27)37)13-32-39-14-22(15-40-32)17-42-18-23-8-7-9-26(28(23)19-42)34(44)45-35(4,5)6/h10-12,14-16,20,23,26,28H,7-9,13,17-19H2,1-6H3/t23-,26?,28+/m0/s1
InChIKeyWOJIEKVLYVTYEF-XRQMUJOTSA-N
MW616.76 g/mol
LogP6.84
Rot. Bonds7

About tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate

tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate (PubChem CID 158713164) has the molecular formula C35H42F2N6O2 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
PubChem CID158713164
Molecular FormulaC35H42F2N6O2
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Nametert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCC(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C35H42F2N6O2/c1-20(2)43-21(3)41-33-29(36)10-24(11-31(33)43)27-12-25(38-16-30(27)37)13-32-39-14-22(15-40-32)17-42-18-23-8-7-9-26(28(23)19-42)34(44)45-35(4,5)6/h10-12,14-16,20,23,26,28H,7-9,13,17-19H2,1-6H3/t23-,26?,28+/m0/s1
InChIKeyWOJIEKVLYVTYEF-XRQMUJOTSA-N
XLogP6.84
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate (CID 158713164) is tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate is Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@H]6CCCC(C(=O)OC(C)(C)C)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?
The InChIKey is WOJIEKVLYVTYEF-XRQMUJOTSA-N. The full InChI is InChI=1S/C35H42F2N6O2/c1-20(2)43-21(3)41-33-29(36)10-24(11-31(33)43)27-12-25(38-16-30(27)37)13-32-39-14-22(15-40-32)17-42-18-23-8-7-9-26(28(23)19-42)34(44)45-35(4,5)6/h10-12,14-16,20,23,26,28H,7-9,13,17-19H2,1-6H3/t23-,26?,28+/m0/s1.
What are the key properties of tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate?
tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate is sourced from PubChem (CID 158713164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).