[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid

C23H28F3N5O4 — CID 68715782

IUPAC[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)O)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H28F3N5O4/c1-23(2,3)35-22(34)27-18-6-11(4-5-12(18)13-7-16(25)17(26)8-15(13)24)31-9-14-19(10-31)29-30-20(14)28-21(32)33/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,30)/t11-,12+,18-/m0/s1
InChIKeyOTTVPNSDXJJTIW-IUUKEHGRSA-N
MW495.50 g/mol
LogP4.46
Rot. Bonds4

About [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid

[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid (PubChem CID 68715782) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid
PubChem CID68715782
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Name[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)O)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H28F3N5O4/c1-23(2,3)35-22(34)27-18-6-11(4-5-12(18)13-7-16(25)17(26)8-15(13)24)31-9-14-19(10-31)29-30-20(14)28-21(32)33/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,30)/t11-,12+,18-/m0/s1
InChIKeyOTTVPNSDXJJTIW-IUUKEHGRSA-N
XLogP4.46
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid with MolForge

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Related Compounds

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
[(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
[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid
CID 68717493
tert-butyl N-[(2R)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 70275821
tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate
CID 71165895
tert-Butyl [(1S,2R,5S)-5-(3-amino-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamate
CID 86635443
Benzyl {5-[(1S,3S,4R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}carbamate
CID 86635444
tert-Butyl [(2R,3S,5R)-5-(3-amino-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-carbamate
CID 86657487
benzyl-[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid
CID 90301095
benzyl N-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamate
CID 91342792
5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-amine;2,2,2-trifluoroacetic acid
CID 157622445

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?
The IUPAC name of [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid (CID 68715782) is [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid.
What is the SMILES notation for [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?
The canonical SMILES for [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)O)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?
The InChIKey is OTTVPNSDXJJTIW-IUUKEHGRSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-23(2,3)35-22(34)27-18-6-11(4-5-12(18)13-7-16(25)17(26)8-15(13)24)31-9-14-19(10-31)29-30-20(14)28-21(32)33/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,30)/t11-,12+,18-/m0/s1.
What are the key properties of [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid?
[5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid has a molecular weight of 495.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 68715782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).