(3aR,5S,7aR)-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 97387748

IUPAC(3aR,5S,7aR)-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+/m1/s1
InChIKeyNLRQNVDPEAYAKD-KFWWJZLASA-N
MW342.40 g/mol
LogP0.97
Rot. Bonds4

About (3aR,5S,7aR)-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

(3aR,5S,7aR)-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 97387748) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3aR,5S,7aR)-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(3aR,5S,7aR)-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 CID97387748
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(3aR,5S,7aR)-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+/m1/s1
InChIKeyNLRQNVDPEAYAKD-KFWWJZLASA-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 (3aR,5S,7aR)-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

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Launch Full Analysis

Related Compounds

(3aR,5R,7aR)-1-(furan-3-ylmethyl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97364954
[(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 124821562
[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124814292
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171694101
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831579
6-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-pyrazin-2-ylpyridine-2-carboxamide
CID 110089721
(3aS,5R,7aS)-1-[(5-methylfuran-2-yl)methyl]-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124813078
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461751
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460588
(3aR,5R,7aR)-N-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380256
(2S,3aR,7aR)-6-[(5-ethylfuran-2-yl)methyl]-N-pyrazin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124914052
(3aR,5S,7aR)-N-methyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380072

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-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 (3aR,5S,7aR)-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 97387748) is (3aR,5S,7aR)-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 (3aR,5S,7aR)-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 (3aR,5S,7aR)-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 (3aR,5S,7aR)-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-KFWWJZLASA-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+/m1/s1.
What are the key properties of (3aR,5S,7aR)-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?
(3aR,5S,7aR)-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 (3aR,5S,7aR)-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 97387748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).