tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

C26H34F2N4O3 — CID 118614496

IUPACtert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCCn1c(C2CC2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C26H34F2N4O3/c1-5-32-22-13-31(12-21(22)29-24(32)15-6-7-15)17-11-20(30-25(33)35-26(2,3)4)23(34-14-17)18-10-16(27)8-9-19(18)28/h8-10,15,17,20,23H,5-7,11-14H2,1-4H3,(H,30,33)/t17-,20?,23-/m1/s1
InChIKeyAXOFSZZXUQOOIG-LRRFZDQKSA-N
MW488.58 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (PubChem CID 118614496) has the molecular formula C26H34F2N4O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
PubChem CID118614496
Molecular FormulaC26H34F2N4O3
Molecular Weight488.58 g/mol
Exact Mass488.26
IUPAC Nametert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCCn1c(C2CC2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C26H34F2N4O3/c1-5-32-22-13-31(12-21(22)29-24(32)15-6-7-15)17-11-20(30-25(33)35-26(2,3)4)23(34-14-17)18-10-16(27)8-9-19(18)28/h8-10,15,17,20,23H,5-7,11-14H2,1-4H3,(H,30,33)/t17-,20?,23-/m1/s1
InChIKeyAXOFSZZXUQOOIG-LRRFZDQKSA-N
XLogP4.80
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 144979208
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-ethoxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118614427
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118613995
tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 144979175
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
CID 167708986
methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 141471864
tert-butyl N-[(2R,3S)-5-(butylamino)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;methane
CID 158219860
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
CID 164848916
tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
CID 175619297
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
CID 118613952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (CID 118614496) is tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is CCn1c(C2CC2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The InChIKey is AXOFSZZXUQOOIG-LRRFZDQKSA-N. The full InChI is InChI=1S/C26H34F2N4O3/c1-5-32-22-13-31(12-21(22)29-24(32)15-6-7-15)17-11-20(30-25(33)35-26(2,3)4)23(34-14-17)18-10-16(27)8-9-19(18)28/h8-10,15,17,20,23H,5-7,11-14H2,1-4H3,(H,30,33)/t17-,20?,23-/m1/s1.
What are the key properties of tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate has a molecular weight of 488.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is sourced from PubChem (CID 118614496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).