tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

C20H21F2N5O2 — CID 66742614

IUPACtert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2cnc(C#N)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H21F2N5O2/c1-20(2,3)29-19(28)26-17-11-27(18-9-24-13(7-23)8-25-18)10-15(17)14-6-12(21)4-5-16(14)22/h4-6,8-9,15,17H,10-11H2,1-3H3,(H,26,28)/t15-,17+/m1/s1
InChIKeyLIIGWAIQTXXYQX-WBVHZDCISA-N
MW401.42 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 66742614) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID66742614
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Nametert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2cnc(C#N)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H21F2N5O2/c1-20(2,3)29-19(28)26-17-11-27(18-9-24-13(7-23)8-25-18)10-15(17)14-6-12(21)4-5-16(14)22/h4-6,8-9,15,17H,10-11H2,1-3H3,(H,26,28)/t15-,17+/m1/s1
InChIKeyLIIGWAIQTXXYQX-WBVHZDCISA-N
XLogP3.12
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123676465
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 87111022
tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66692513
tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-piperidin-4-ylethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 66695999
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179880
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179874
tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 86609209
tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123915769
tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 78059688
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
tert-butyl N-[4-(2,5-difluorophenyl)-1-[4-methoxy-5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 66742614) is tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2cnc(C#N)cn2)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is LIIGWAIQTXXYQX-WBVHZDCISA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-20(2,3)29-19(28)26-17-11-27(18-9-24-13(7-23)8-25-18)10-15(17)14-6-12(21)4-5-16(14)22/h4-6,8-9,15,17H,10-11H2,1-3H3,(H,26,28)/t15-,17+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 401.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66742614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).