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

C22H25F2N5O2S — CID 70926576

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(C#N)c3C2)CSC1c1cc(F)ccc1F
InChIInChI=1S/C22H25F2N5O2S/c1-22(2,3)31-21(30)26-17-7-13(29-9-15-18(8-25)27-28-19(15)10-29)11-32-20(17)14-6-12(23)4-5-16(14)24/h4-6,13,17,20H,7,9-11H2,1-3H3,(H,26,30)(H,27,28)/t13-,17+,20?/m1/s1
InChIKeyITPZGDNQXQLAGK-HPJCHTKUSA-N
MW461.54 g/mol
LogP4.02
Rot. Bonds3

About 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

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 (PubChem CID 70926576) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70926576
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(C#N)c3C2)CSC1c1cc(F)ccc1F
InChIInChI=1S/C22H25F2N5O2S/c1-22(2,3)31-21(30)26-17-7-13(29-9-15-18(8-25)27-28-19(15)10-29)11-32-20(17)14-6-12(23)4-5-16(14)24/h4-6,13,17,20H,7,9-11H2,1-3H3,(H,26,30)(H,27,28)/t13-,17+,20?/m1/s1
InChIKeyITPZGDNQXQLAGK-HPJCHTKUSA-N
XLogP4.02
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(C#N)c3C2)CSC1c1cc(F)ccc1F.
What is the InChIKey of 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?
The InChIKey is ITPZGDNQXQLAGK-HPJCHTKUSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-22(2,3)31-21(30)26-17-7-13(29-9-15-18(8-25)27-28-19(15)10-29)11-32-20(17)14-6-12(23)4-5-16(14)24/h4-6,13,17,20H,7,9-11H2,1-3H3,(H,26,30)(H,27,28)/t13-,17+,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.54 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70926576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).