2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide

C28H32ClF3N6O4 — CID 22988013

IUPAC2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(COCc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
InChIInChI=1S/C28H32ClF3N6O4/c1-26(2,33)24(40)35-21(15-42-14-18-6-5-7-19(29)12-18)23(39)37-11-9-22-27(16-37,13-20-8-3-4-10-34-20)25(41)38(36-22)17-28(30,31)32/h3-8,10,12,21H,9,11,13-17,33H2,1-2H3,(H,35,40)
InChIKeyDLOHLXUQFHABCV-UHFFFAOYSA-N
MW609.05 g/mol
LogP2.70
Rot. Bonds10

About 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide

2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide (PubChem CID 22988013) has the molecular formula C28H32ClF3N6O4 and a molecular weight of 609.05 g/mol. Its IUPAC name is 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide
PubChem CID22988013
Molecular FormulaC28H32ClF3N6O4
Molecular Weight609.05 g/mol
Exact Mass608.21
IUPAC Name2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(COCc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
InChIInChI=1S/C28H32ClF3N6O4/c1-26(2,33)24(40)35-21(15-42-14-18-6-5-7-19(29)12-18)23(39)37-11-9-22-27(16-37,13-20-8-3-4-10-34-20)25(41)38(36-22)17-28(30,31)32/h3-8,10,12,21H,9,11,13-17,33H2,1-2H3,(H,35,40)
InChIKeyDLOHLXUQFHABCV-UHFFFAOYSA-N
XLogP2.70
TPSA130.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.05
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide (CID 22988013) is 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)NC(COCc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1.
What is the InChIKey of 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide?
The InChIKey is DLOHLXUQFHABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N6O4/c1-26(2,33)24(40)35-21(15-42-14-18-6-5-7-19(29)12-18)23(39)37-11-9-22-27(16-37,13-20-8-3-4-10-34-20)25(41)38(36-22)17-28(30,31)32/h3-8,10,12,21H,9,11,13-17,33H2,1-2H3,(H,35,40).
What are the key properties of 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide?
2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide has a molecular weight of 609.05 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(3-chlorophenyl)methoxy]-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]propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 22988013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).