(1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide

C20H27N7O2 — CID 164608960

IUPAC(1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide
SMILESCCN(C)C(=O)N1C[C@@H]2C(C(=O)N[C@H]3CCN(c4nccn5nccc45)C3)[C@@H]2C1
InChIInChI=1S/C20H27N7O2/c1-3-24(2)20(29)26-11-14-15(12-26)17(14)19(28)23-13-5-8-25(10-13)18-16-4-6-22-27(16)9-7-21-18/h4,6-7,9,13-15,17H,3,5,8,10-12H2,1-2H3,(H,23,28)/t13-,14-,15+,17?/m0/s1
InChIKeyFKNRKBTYJGYESS-VVDCQGDTSA-N
MW397.48 g/mol
LogP0.67
Rot. Bonds4

About (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide

(1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide (PubChem CID 164608960) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide
PubChem CID164608960
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name(1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide
SMILESCCN(C)C(=O)N1C[C@@H]2C(C(=O)N[C@H]3CCN(c4nccn5nccc45)C3)[C@@H]2C1
InChIInChI=1S/C20H27N7O2/c1-3-24(2)20(29)26-11-14-15(12-26)17(14)19(28)23-13-5-8-25(10-13)18-16-4-6-22-27(16)9-7-21-18/h4,6-7,9,13-15,17H,3,5,8,10-12H2,1-2H3,(H,23,28)/t13-,14-,15+,17?/m0/s1
InChIKeyFKNRKBTYJGYESS-VVDCQGDTSA-N
XLogP0.67
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide?
The IUPAC name of (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide (CID 164608960) is (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide is CCN(C)C(=O)N1C[C@@H]2C(C(=O)N[C@H]3CCN(c4nccn5nccc45)C3)[C@@H]2C1.
What is the InChIKey of (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide?
The InChIKey is FKNRKBTYJGYESS-VVDCQGDTSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-3-24(2)20(29)26-11-14-15(12-26)17(14)19(28)23-13-5-8-25(10-13)18-16-4-6-22-27(16)9-7-21-18/h4,6-7,9,13-15,17H,3,5,8,10-12H2,1-2H3,(H,23,28)/t13-,14-,15+,17?/m0/s1.
What are the key properties of (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide?
(1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide has a molecular weight of 397.48 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-N-ethyl-3-N-methyl-6-N-[(3S)-1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3,6-dicarboxamide is sourced from PubChem (CID 164608960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).