benzyl N-[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]carbamate

C30H34F3N5O4 — CID 86635444

IUPACbenzyl N-[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]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)OCc4ccccc4)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C30H34F3N5O4/c1-30(2,3)42-29(40)34-25-11-18(9-10-19(25)20-12-23(32)24(33)13-22(20)31)38-14-21-26(15-38)36-37-27(21)35-28(39)41-16-17-7-5-4-6-8-17/h4-8,12-13,18-19,25H,9-11,14-16H2,1-3H3,(H,34,40)(H2,35,36,37,39)/t18-,19+,25-/m0/s1
InChIKeyBYVMIYDMZMJGGK-CEYNDMKZSA-N
MW585.63 g/mol
LogP6.12
Rot. Bonds6

About benzyl N-[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]carbamate

benzyl N-[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]carbamate (PubChem CID 86635444) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is benzyl N-[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]carbamate.

Molecular Properties

Compound Namebenzyl N-[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]carbamate
PubChem CID86635444
Molecular FormulaC30H34F3N5O4
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Namebenzyl N-[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]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)OCc4ccccc4)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C30H34F3N5O4/c1-30(2,3)42-29(40)34-25-11-18(9-10-19(25)20-12-23(32)24(33)13-22(20)31)38-14-21-26(15-38)36-37-27(21)35-28(39)41-16-17-7-5-4-6-8-17/h4-8,12-13,18-19,25H,9-11,14-16H2,1-3H3,(H,34,40)(H2,35,36,37,39)/t18-,19+,25-/m0/s1
InChIKeyBYVMIYDMZMJGGK-CEYNDMKZSA-N
XLogP6.12
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[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]carbamate with MolForge

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Related Compounds

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
[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
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-[(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
benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
CID 142540713
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(phenylmethoxymethyl)-1H-pyrazol-3-yl]urea
CID 156252345
[2-(Dimethylamino)-1-(3-fluorophenyl)ethyl] 3-formamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492498
Benzyl 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-ylcarbamate
CID 57931357
3-(phenylmethoxycarbonylamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 68717074
tert-Butyl 3-{[(benzyloxy)carbonyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
CID 86635438
benzyl (3R)-3-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 140963663

Frequently Asked Questions

What is the IUPAC name of benzyl N-[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]carbamate?
The IUPAC name of benzyl N-[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]carbamate (CID 86635444) is benzyl N-[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]carbamate.
What is the SMILES notation for benzyl N-[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]carbamate?
The canonical SMILES for benzyl N-[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]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)OCc4ccccc4)c3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of benzyl N-[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]carbamate?
The InChIKey is BYVMIYDMZMJGGK-CEYNDMKZSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-30(2,3)42-29(40)34-25-11-18(9-10-19(25)20-12-23(32)24(33)13-22(20)31)38-14-21-26(15-38)36-37-27(21)35-28(39)41-16-17-7-5-4-6-8-17/h4-8,12-13,18-19,25H,9-11,14-16H2,1-3H3,(H,34,40)(H2,35,36,37,39)/t18-,19+,25-/m0/s1.
What are the key properties of benzyl N-[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]carbamate?
benzyl N-[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]carbamate has a molecular weight of 585.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[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]carbamate is sourced from PubChem (CID 86635444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).