tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

C20H23F2N5O4 — CID 66692513

IUPACtert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncc(O)c(C(N)=O)n2)CC1c1cc(F)ccc1F
InChIInChI=1S/C20H23F2N5O4/c1-20(2,3)31-19(30)25-14-9-27(18-24-7-15(28)16(26-18)17(23)29)8-12(14)11-6-10(21)4-5-13(11)22/h4-7,12,14,28H,8-9H2,1-3H3,(H2,23,29)(H,25,30)
InChIKeyATIVTYQQFQTZFG-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 66692513) has the molecular formula C20H23F2N5O4 and a molecular weight of 435.43 g/mol. Its IUPAC name is tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID66692513
Molecular FormulaC20H23F2N5O4
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Nametert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncc(O)c(C(N)=O)n2)CC1c1cc(F)ccc1F
InChIInChI=1S/C20H23F2N5O4/c1-20(2,3)31-19(30)25-14-9-27(18-24-7-15(28)16(26-18)17(23)29)8-12(14)11-6-10(21)4-5-13(11)22/h4-7,12,14,28H,8-9H2,1-3H3,(H2,23,29)(H,25,30)
InChIKeyATIVTYQQFQTZFG-UHFFFAOYSA-N
XLogP2.06
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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)-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-[(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-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66742614
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-[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 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
tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535322
tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 66692513) is tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ncc(O)c(C(N)=O)n2)CC1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is ATIVTYQQFQTZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O4/c1-20(2,3)31-19(30)25-14-9-27(18-24-7-15(28)16(26-18)17(23)29)8-12(14)11-6-10(21)4-5-13(11)22/h4-7,12,14,28H,8-9H2,1-3H3,(H2,23,29)(H,25,30).
What are the key properties of tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 435.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66692513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).