methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate

C26H29ClF2N6O5 — CID 177073251

IUPACmethyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5[C@@H](F)[C@H]6OC[C@H](O6)[C@H]5O)ncc4Cl)cc3n2C(C)C)C1
InChIInChI=1S/C26H29ClF2N6O5/c1-11(2)35-16-7-13(6-15(28)20(16)31-23(35)12-4-5-34(9-12)26(37)38-3)19-14(27)8-30-25(32-19)33-21-18(29)24-39-10-17(40-24)22(21)36/h6-8,11-12,17-18,21-22,24,36H,4-5,9-10H2,1-3H3,(H,30,32,33)/t12-,17+,18-,21?,22-,24+/m1/s1
InChIKeyBWHFNVXEOYFYDC-HRSYDSMFSA-N
MW579.00 g/mol
LogP3.66
Rot. Bonds5

About methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate

methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 177073251) has the molecular formula C26H29ClF2N6O5 and a molecular weight of 579.00 g/mol. Its IUPAC name is methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID177073251
Molecular FormulaC26H29ClF2N6O5
Molecular Weight579.00 g/mol
Exact Mass578.19
IUPAC Namemethyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5[C@@H](F)[C@H]6OC[C@H](O6)[C@H]5O)ncc4Cl)cc3n2C(C)C)C1
InChIInChI=1S/C26H29ClF2N6O5/c1-11(2)35-16-7-13(6-15(28)20(16)31-23(35)12-4-5-34(9-12)26(37)38-3)19-14(27)8-30-25(32-19)33-21-18(29)24-39-10-17(40-24)22(21)36/h6-8,11-12,17-18,21-22,24,36H,4-5,9-10H2,1-3H3,(H,30,32,33)/t12-,17+,18-,21?,22-,24+/m1/s1
InChIKeyBWHFNVXEOYFYDC-HRSYDSMFSA-N
XLogP3.66
TPSA123.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.00
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 177073251) is methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5[C@@H](F)[C@H]6OC[C@H](O6)[C@H]5O)ncc4Cl)cc3n2C(C)C)C1.
What is the InChIKey of methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BWHFNVXEOYFYDC-HRSYDSMFSA-N. The full InChI is InChI=1S/C26H29ClF2N6O5/c1-11(2)35-16-7-13(6-15(28)20(16)31-23(35)12-4-5-34(9-12)26(37)38-3)19-14(27)8-30-25(32-19)33-21-18(29)24-39-10-17(40-24)22(21)36/h6-8,11-12,17-18,21-22,24,36H,4-5,9-10H2,1-3H3,(H,30,32,33)/t12-,17+,18-,21?,22-,24+/m1/s1.
What are the key properties of methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 579.00 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177073251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).