[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

C28H31F2N5O6 — CID 118862841

IUPAC[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
SMILESCN1N=C2CCN(C(=O)C(COc3ccc(F)c(F)c3)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H31F2N5O6/c1-27(2,32-26(39)40)24(37)31-21(15-41-18-9-10-19(29)20(30)13-18)23(36)35-12-11-22-28(16-35,25(38)34(3)33-22)14-17-7-5-4-6-8-17/h4-10,13,21,32H,11-12,14-16H2,1-3H3,(H,31,37)(H,39,40)
InChIKeyUNWZJOVTUUTLOC-UHFFFAOYSA-N
MW571.58 g/mol
LogP2.16
Rot. Bonds9

About [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

[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 (PubChem CID 118862841) has the molecular formula C28H31F2N5O6 and a molecular weight of 571.58 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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID118862841
Molecular FormulaC28H31F2N5O6
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC Name[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
SMILESCN1N=C2CCN(C(=O)C(COc3ccc(F)c(F)c3)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H31F2N5O6/c1-27(2,32-26(39)40)24(37)31-21(15-41-18-9-10-19(29)20(30)13-18)23(36)35-12-11-22-28(16-35,25(38)34(3)33-22)14-17-7-5-4-6-8-17/h4-10,13,21,32H,11-12,14-16H2,1-3H3,(H,31,37)(H,39,40)
InChIKeyUNWZJOVTUUTLOC-UHFFFAOYSA-N
XLogP2.16
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 52.16
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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 118862841) is [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.
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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CN1N=C2CCN(C(=O)C(COc3ccc(F)c(F)c3)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-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is UNWZJOVTUUTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O6/c1-27(2,32-26(39)40)24(37)31-21(15-41-18-9-10-19(29)20(30)13-18)23(36)35-12-11-22-28(16-35,25(38)34(3)33-22)14-17-7-5-4-6-8-17/h4-10,13,21,32H,11-12,14-16H2,1-3H3,(H,31,37)(H,39,40).
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-(3,4-difluorophenoxy)-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-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 571.58 g/mol, XLogP of 2.16, 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-(3,4-difluorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118862841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).