[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

C28H32FN5O6 — CID 118862738

IUPAC[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
SMILESCN1N=C2CCN(C(=O)C(COc3ccccc3F)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32FN5O6/c1-27(2,31-26(38)39)24(36)30-20(16-40-21-12-8-7-11-19(21)29)23(35)34-14-13-22-28(17-34,25(37)33(3)32-22)15-18-9-5-4-6-10-18/h4-12,20,31H,13-17H2,1-3H3,(H,30,36)(H,38,39)
InChIKeyAXWRDRLMWPWQPV-UHFFFAOYSA-N
MW553.59 g/mol
LogP2.02
Rot. Bonds9

About [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

[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 (PubChem CID 118862738) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118862738
Molecular FormulaC28H32FN5O6
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name[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
SMILESCN1N=C2CCN(C(=O)C(COc3ccccc3F)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H32FN5O6/c1-27(2,31-26(38)39)24(36)30-20(16-40-21-12-8-7-11-19(21)29)23(35)34-14-13-22-28(17-34,25(37)33(3)32-22)15-18-9-5-4-6-10-18/h4-12,20,31H,13-17H2,1-3H3,(H,30,36)(H,38,39)
InChIKeyAXWRDRLMWPWQPV-UHFFFAOYSA-N
XLogP2.02
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1N=C2CCN(C(=O)C(COc3ccccc3F)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O.
What is the InChIKey of [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?
The InChIKey is AXWRDRLMWPWQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O6/c1-27(2,31-26(38)39)24(36)30-20(16-40-21-12-8-7-11-19(21)29)23(35)34-14-13-22-28(17-34,25(37)33(3)32-22)15-18-9-5-4-6-10-18/h4-12,20,31H,13-17H2,1-3H3,(H,30,36)(H,38,39).
What are the key properties of [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?
[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 has a molecular weight of 553.59 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).