(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C17H22N6O2 — CID 125239586

IUPAC(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCn1cc(CN2CC[C@@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@@H]32)cn1
InChIInChI=1S/C17H22N6O2/c1-22-10-12(8-20-22)11-23-7-4-14-13(23)2-3-15(25-14)17(24)21-16-9-18-5-6-19-16/h5-6,8-10,13-15H,2-4,7,11H2,1H3,(H,19,21,24)/t13-,14-,15-/m0/s1
InChIKeyNLRQNVDPEAYAKD-KKUMJFAQSA-N
MW342.40 g/mol
LogP0.97
Rot. Bonds4

About (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 125239586) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID125239586
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCn1cc(CN2CC[C@@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@@H]32)cn1
InChIInChI=1S/C17H22N6O2/c1-22-10-12(8-20-22)11-23-7-4-14-13(23)2-3-15(25-14)17(24)21-16-9-18-5-6-19-16/h5-6,8-10,13-15H,2-4,7,11H2,1H3,(H,19,21,24)/t13-,14-,15-/m0/s1
InChIKeyNLRQNVDPEAYAKD-KKUMJFAQSA-N
XLogP0.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 125239586) is (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is Cn1cc(CN2CC[C@@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@@H]32)cn1.
What is the InChIKey of (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NLRQNVDPEAYAKD-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-22-10-12(8-20-22)11-23-7-4-14-13(23)2-3-15(25-14)17(24)21-16-9-18-5-6-19-16/h5-6,8-10,13-15H,2-4,7,11H2,1H3,(H,19,21,24)/t13-,14-,15-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 125239586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).