tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate

C22H30F2N6O2 — CID 86657487

IUPACtert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
SMILESCN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H30F2N6O2/c1-22(2,3)32-21(31)26-17-8-13(30-10-15-18(11-30)27-28-20(15)25)9-29(4)19(17)14-7-12(23)5-6-16(14)24/h5-7,13,17,19H,8-11H2,1-4H3,(H,26,31)(H3,25,27,28)/t13-,17+,19-/m1/s1
InChIKeyHUQHBFIHCNZYGT-XVGQJIODSA-N
MW448.52 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate

tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate (PubChem CID 86657487) has the molecular formula C22H30F2N6O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
PubChem CID86657487
Molecular FormulaC22H30F2N6O2
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Nametert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
SMILESCN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H30F2N6O2/c1-22(2,3)32-21(31)26-17-8-13(30-10-15-18(11-30)27-28-20(15)25)9-29(4)19(17)14-7-12(23)5-6-16(14)24/h5-7,13,17,19H,8-11H2,1-4H3,(H,26,31)(H3,25,27,28)/t13-,17+,19-/m1/s1
InChIKeyHUQHBFIHCNZYGT-XVGQJIODSA-N
XLogP2.92
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate (CID 86657487) is tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate is CN1C[C@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)[C@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?
The InChIKey is HUQHBFIHCNZYGT-XVGQJIODSA-N. The full InChI is InChI=1S/C22H30F2N6O2/c1-22(2,3)32-21(31)26-17-8-13(30-10-15-18(11-30)27-28-20(15)25)9-29(4)19(17)14-7-12(23)5-6-16(14)24/h5-7,13,17,19H,8-11H2,1-4H3,(H,26,31)(H3,25,27,28)/t13-,17+,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 86657487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).