tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate

C23H30F2N4O2S — CID 123558860

IUPACtert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate
SMILESCc1[nH]nc2c1CN(C1CSC(c3cc(F)ccc3F)C(CNC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C23H30F2N4O2S/c1-13-18-10-29(11-20(18)28-27-13)16-7-14(9-26-22(30)31-23(2,3)4)21(32-12-16)17-8-15(24)5-6-19(17)25/h5-6,8,14,16,21H,7,9-12H2,1-4H3,(H,26,30)(H,27,28)
InChIKeyXUNGYIWRXZKUNO-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate

tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate (PubChem CID 123558860) has the molecular formula C23H30F2N4O2S and a molecular weight of 464.58 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate
PubChem CID123558860
Molecular FormulaC23H30F2N4O2S
Molecular Weight464.58 g/mol
Exact Mass464.21
IUPAC Nametert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate
SMILESCc1[nH]nc2c1CN(C1CSC(c3cc(F)ccc3F)C(CNC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C23H30F2N4O2S/c1-13-18-10-29(11-20(18)28-27-13)16-7-14(9-26-22(30)31-23(2,3)4)21(32-12-16)17-8-15(24)5-6-19(17)25/h5-6,8,14,16,21H,7,9-12H2,1-4H3,(H,26,30)(H,27,28)
InChIKeyXUNGYIWRXZKUNO-UHFFFAOYSA-N
XLogP4.70
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,5R)-5-(3-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)thian-3-yl]carbamate
CID 70926576
tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate
CID 58431783
tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methylpiperidin-3-yl]carbamate
CID 58431801
tert-butyl N-[[2-(2,5-difluoroanilino)cyclopentyl]methyl]carbamate
CID 103695556
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)-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)-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-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
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tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate (CID 123558860) is tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate is Cc1[nH]nc2c1CN(C1CSC(c3cc(F)ccc3F)C(CNC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate?
The InChIKey is XUNGYIWRXZKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2S/c1-13-18-10-29(11-20(18)28-27-13)16-7-14(9-26-22(30)31-23(2,3)4)21(32-12-16)17-8-15(24)5-6-19(17)25/h5-6,8,14,16,21H,7,9-12H2,1-4H3,(H,26,30)(H,27,28).
What are the key properties of tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate?
tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate has a molecular weight of 464.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)thian-3-yl]methyl]carbamate is sourced from PubChem (CID 123558860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).