tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate

C20H27FN4O5S2 — CID 123563415

IUPACtert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(N2Cc3cn(S(C)(=O)=O)nc3C2)COC1c1sccc1F
InChIInChI=1S/C20H27FN4O5S2/c1-20(2,3)30-19(26)22-15-7-13(11-29-17(15)18-14(21)5-6-31-18)24-8-12-9-25(32(4,27)28)23-16(12)10-24/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,22,26)
InChIKeyIMFMGHNHGFOVHC-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate

tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate (PubChem CID 123563415) has the molecular formula C20H27FN4O5S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate
PubChem CID123563415
Molecular FormulaC20H27FN4O5S2
Molecular Weight486.59 g/mol
Exact Mass486.14
IUPAC Nametert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(N2Cc3cn(S(C)(=O)=O)nc3C2)COC1c1sccc1F
InChIInChI=1S/C20H27FN4O5S2/c1-20(2,3)30-19(26)22-15-7-13(11-29-17(15)18-14(21)5-6-31-18)24-8-12-9-25(32(4,27)28)23-16(12)10-24/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,22,26)
InChIKeyIMFMGHNHGFOVHC-UHFFFAOYSA-N
XLogP2.63
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
CID 66810547
[(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamic acid
CID 66810530
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-[(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,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 140583984
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)-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,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
(2R,3S)-2-(2,5-difluorophenyl)-5-[2-(trideuteriomethylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 162641318
tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid
CID 174771400
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-2-sulfonamide
CID 141473644
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate (CID 123563415) is tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(N2Cc3cn(S(C)(=O)=O)nc3C2)COC1c1sccc1F.
What is the InChIKey of tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
The InChIKey is IMFMGHNHGFOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O5S2/c1-20(2,3)30-19(26)22-15-7-13(11-29-17(15)18-14(21)5-6-31-18)24-8-12-9-25(32(4,27)28)23-16(12)10-24/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate has a molecular weight of 486.59 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluorothiophen-2-yl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 123563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).