tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate

C29H33BrF3N5O4 — CID 140815631

IUPACtert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccc(Br)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
InChIInChI=1S/C29H33BrF3N5O4/c1-27(2,3)42-26(41)35-22(12-9-19-7-10-20(30)11-8-19)24(39)37-15-13-23-28(17-37,16-21-6-4-5-14-34-21)25(40)38(36-23)18-29(31,32)33/h4-8,10-11,14,22H,9,12-13,15-18H2,1-3H3,(H,35,41)/t22?,28-/m1/s1
InChIKeyNRCRPUCOBFAKPV-AALRHGRASA-N
MW652.51 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 140815631) has the molecular formula C29H33BrF3N5O4 and a molecular weight of 652.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate
PubChem CID140815631
Molecular FormulaC29H33BrF3N5O4
Molecular Weight652.51 g/mol
Exact Mass651.17
IUPAC Nametert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccc(Br)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
InChIInChI=1S/C29H33BrF3N5O4/c1-27(2,3)42-26(41)35-22(12-9-19-7-10-20(30)11-8-19)24(39)37-15-13-23-28(17-37,16-21-6-4-5-14-34-21)25(40)38(36-23)18-29(31,32)33/h4-8,10-11,14,22H,9,12-13,15-18H2,1-3H3,(H,35,41)/t22?,28-/m1/s1
InChIKeyNRCRPUCOBFAKPV-AALRHGRASA-N
XLogP4.89
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-N-[(2R)-1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 10166926
2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide
CID 121305001
3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 18755362
tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(5-bromo-2-fluorophenyl)-1-oxobutan-2-yl]carbamate
CID 140815627
tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromo-2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 140815630
N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 135373637
tert-butyl N-[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate
CID 175152671
tert-butyl N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-fluorophenoxy)-1-oxopropan-2-yl]carbamate
CID 140797175
tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 69362853
2-amino-N-[3-(3-chlorophenoxy)-1-[2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 118862818
tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 142913174
[(2R)-1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-chlorophenoxy)-1-oxopropan-2-yl]carbamic acid
CID 118862671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate (CID 140815631) is tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCc1ccc(Br)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1.
What is the InChIKey of tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is NRCRPUCOBFAKPV-AALRHGRASA-N. The full InChI is InChI=1S/C29H33BrF3N5O4/c1-27(2,3)42-26(41)35-22(12-9-19-7-10-20(30)11-8-19)24(39)37-15-13-23-28(17-37,16-21-6-4-5-14-34-21)25(40)38(36-23)18-29(31,32)33/h4-8,10-11,14,22H,9,12-13,15-18H2,1-3H3,(H,35,41)/t22?,28-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 652.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-(4-bromophenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140815631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).