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

C22H28F2N4O3 — CID 122493967

IUPACtert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate
SMILESCc1[nH]nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C22H28F2N4O3/c1-12-16-9-28(10-19(16)27-26-12)14-8-18(25-21(29)31-22(2,3)4)20(30-11-14)15-7-13(23)5-6-17(15)24/h5-7,14,18,20H,8-11H2,1-4H3,(H,25,29)(H,26,27)/t14-,18+,20-/m1/s1
InChIKeyHBOAXJGKNPRNBH-HEFCMCLBSA-N
MW434.49 g/mol
LogP3.74
Rot. Bonds3

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

tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate (PubChem CID 122493967) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate
PubChem CID122493967
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nametert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate
SMILESCc1[nH]nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C22H28F2N4O3/c1-12-16-9-28(10-19(16)27-26-12)14-8-18(25-21(29)31-22(2,3)4)20(30-11-14)15-7-13(23)5-6-17(15)24/h5-7,14,18,20H,8-11H2,1-4H3,(H,25,29)(H,26,27)/t14-,18+,20-/m1/s1
InChIKeyHBOAXJGKNPRNBH-HEFCMCLBSA-N
XLogP3.74
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R,3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 73346174
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 144979077
(2R,3S,5R)-2-(2,4-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73350799
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propanamide
CID 127035376
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanesulfonamide
CID 127035741
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 127035752
benzyl N-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)-3-methyloxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]carbamate
CID 118178931
US10155775, Example 2
CID 122493940
(2S,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72193504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate (CID 122493967) is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate is Cc1[nH]nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
The InChIKey is HBOAXJGKNPRNBH-HEFCMCLBSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-12-16-9-28(10-19(16)27-26-12)14-8-18(25-21(29)31-22(2,3)4)20(30-11-14)15-7-13(23)5-6-17(15)24/h5-7,14,18,20H,8-11H2,1-4H3,(H,25,29)(H,26,27)/t14-,18+,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate?
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate has a molecular weight of 434.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 122493967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).