1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide

C21H28N6O3 — CID 72703236

IUPAC1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21
InChIInChI=1S/C21H28N6O3/c1-21(2,3)5-7-24-20(30)15-9-12-8-14(12)27(15)17(28)11-26-16-10-23-6-4-13(16)18(25-26)19(22)29/h4,6,10,12,14-15H,5,7-9,11H2,1-3H3,(H2,22,29)(H,24,30)/t12-,14-,15+/m1/s1
InChIKeyDTIVZWTVNYNMJX-YUELXQCFSA-N
MW412.49 g/mol
LogP1.07
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 72703236) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID72703236
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21
InChIInChI=1S/C21H28N6O3/c1-21(2,3)5-7-24-20(30)15-9-12-8-14(12)27(15)17(28)11-26-16-10-23-6-4-13(16)18(25-26)19(22)29/h4,6,10,12,14-15H,5,7-9,11H2,1-3H3,(H2,22,29)(H,24,30)/t12-,14-,15+/m1/s1
InChIKeyDTIVZWTVNYNMJX-YUELXQCFSA-N
XLogP1.07
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide with MolForge

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Related Compounds

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1-[2-[(1R,3S,5R)-3-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009743

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (CID 72703236) is 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide is CC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is DTIVZWTVNYNMJX-YUELXQCFSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-21(2,3)5-7-24-20(30)15-9-12-8-14(12)27(15)17(28)11-26-16-10-23-6-4-13(16)18(25-26)19(22)29/h4,6,10,12,14-15H,5,7-9,11H2,1-3H3,(H2,22,29)(H,24,30)/t12-,14-,15+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 72703236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).