tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C34H44FN5O6 — CID 140815633

IUPACtert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN1N=C2CCN(C(=O)C(CCc3ccc(CO)cc3F)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C34H44FN5O6/c1-32(2,3)46-31(45)37-33(4,5)29(43)36-26(15-14-24-13-12-23(20-41)18-25(24)35)28(42)40-17-16-27-34(21-40,30(44)39(6)38-27)19-22-10-8-7-9-11-22/h7-13,18,26,41H,14-17,19-21H2,1-6H3,(H,36,43)(H,37,45)/t26?,34-/m1/s1
InChIKeyDKZAVSUNBYNAAI-OMFPCOHASA-N
MW637.75 g/mol
LogP3.33
Rot. Bonds10

About tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 140815633) has the molecular formula C34H44FN5O6 and a molecular weight of 637.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID140815633
Molecular FormulaC34H44FN5O6
Molecular Weight637.75 g/mol
Exact Mass637.33
IUPAC Nametert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN1N=C2CCN(C(=O)C(CCc3ccc(CO)cc3F)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C34H44FN5O6/c1-32(2,3)46-31(45)37-33(4,5)29(43)36-26(15-14-24-13-12-23(20-41)18-25(24)35)28(42)40-17-16-27-34(21-40,30(44)39(6)38-27)19-22-10-8-7-9-11-22/h7-13,18,26,41H,14-17,19-21H2,1-6H3,(H,36,43)(H,37,45)/t26?,34-/m1/s1
InChIKeyDKZAVSUNBYNAAI-OMFPCOHASA-N
XLogP3.33
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.75
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-5-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 140815648
[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 121305019
tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 175145831
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-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 140797222
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
[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2-fluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 118862738
tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 175153161
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
[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 118862841
ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate
CID 121305073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 140815633) is tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN1N=C2CCN(C(=O)C(CCc3ccc(CO)cc3F)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is DKZAVSUNBYNAAI-OMFPCOHASA-N. The full InChI is InChI=1S/C34H44FN5O6/c1-32(2,3)46-31(45)37-33(4,5)29(43)36-26(15-14-24-13-12-23(20-41)18-25(24)35)28(42)40-17-16-27-34(21-40,30(44)39(6)38-27)19-22-10-8-7-9-11-22/h7-13,18,26,41H,14-17,19-21H2,1-6H3,(H,36,43)(H,37,45)/t26?,34-/m1/s1.
What are the key properties of tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 637.75 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[2-fluoro-4-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140815633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).