tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

C33H40F2N8O2 — CID 118221025

IUPACtert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H40F2N8O2/c1-19(2)43-20(3)39-30-25(34)10-23(11-27(30)43)24-12-29(36-15-26(24)35)40-31-37-13-21(14-38-31)16-41-9-7-8-22-17-42(18-28(22)41)32(44)45-33(4,5)6/h10-15,19,22,28H,7-9,16-18H2,1-6H3,(H,36,37,38,40)/t22-,28+/m0/s1
InChIKeyZMXMWBGBQZCUEL-RBISFHTESA-N
MW618.73 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 118221025) has the molecular formula C33H40F2N8O2 and a molecular weight of 618.73 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID118221025
Molecular FormulaC33H40F2N8O2
Molecular Weight618.73 g/mol
Exact Mass618.32
IUPAC Nametert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H40F2N8O2/c1-19(2)43-20(3)39-30-25(34)10-23(11-27(30)43)24-12-29(36-15-26(24)35)40-31-37-13-21(14-38-31)16-41-9-7-8-22-17-42(18-28(22)41)32(44)45-33(4,5)6/h10-15,19,22,28H,7-9,16-18H2,1-6H3,(H,36,37,38,40)/t22-,28+/m0/s1
InChIKeyZMXMWBGBQZCUEL-RBISFHTESA-N
XLogP6.63
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 118221025) is tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is ZMXMWBGBQZCUEL-RBISFHTESA-N. The full InChI is InChI=1S/C33H40F2N8O2/c1-19(2)43-20(3)39-30-25(34)10-23(11-27(30)43)24-12-29(36-15-26(24)35)40-31-37-13-21(14-38-31)16-41-9-7-8-22-17-42(18-28(22)41)32(44)45-33(4,5)6/h10-15,19,22,28H,7-9,16-18H2,1-6H3,(H,36,37,38,40)/t22-,28+/m0/s1.
What are the key properties of tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 118221025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).