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

C22H28F3N5O2 — CID 86635443

IUPACtert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(N)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H28F3N5O2/c1-22(2,3)32-21(31)27-18-6-11(30-9-14-19(10-30)28-29-20(14)26)4-5-12(18)13-7-16(24)17(25)8-15(13)23/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,27,31)(H3,26,28,29)/t11-,12+,18-/m0/s1
InChIKeyWGWLWHBLVVNMJX-IUUKEHGRSA-N
MW451.49 g/mol
LogP3.95
Rot. Bonds3

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

tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate (PubChem CID 86635443) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate
PubChem CID86635443
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Nametert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(N)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H28F3N5O2/c1-22(2,3)32-21(31)27-18-6-11(30-9-14-19(10-30)28-29-20(14)26)4-5-12(18)13-7-16(24)17(25)8-15(13)23/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,27,31)(H3,26,28,29)/t11-,12+,18-/m0/s1
InChIKeyWGWLWHBLVVNMJX-IUUKEHGRSA-N
XLogP3.95
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
CID 16663281
(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 24861562
5-[(1S,3S)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
CID 57931352
trans-(1S,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 57931362
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)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 58431788
tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate
CID 58431793
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-[(3S,5R)-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 58431802
tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate
CID 58431808
[(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]carbamic acid
CID 67389193
[(2S,3S,5R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamic acid
CID 67389196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate (CID 86635443) is tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(N)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate?
The InChIKey is WGWLWHBLVVNMJX-IUUKEHGRSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-22(2,3)32-21(31)27-18-6-11(30-9-14-19(10-30)28-29-20(14)26)4-5-12(18)13-7-16(24)17(25)8-15(13)23/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,27,31)(H3,26,28,29)/t11-,12+,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate?
tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate has a molecular weight of 451.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate is sourced from PubChem (CID 86635443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).