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3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide

C21H21N9O3 — CID 164899836

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOc1cncc(-n2cc(C(=O)Nc3cccc(-c4nnc5n4[C@H](C)CC5)n3)c(OC)n2)n1
InChIInChI=1S/C21H21N9O3/c1-12-7-8-16-26-27-19(30(12)16)14-5-4-6-15(23-14)24-20(31)13-11-29(28-21(13)33-3)17-9-22-10-18(25-17)32-2/h4-6,9-12H,7-8H2,1-3H3,(H,23,24,31)/t12-/m1/s1
InChIKeyCRGZLOGFULIELH-GFCCVEGCSA-N
MW447.46 g/mol
LogP2.09
Rot. Bonds6

About 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide

3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 164899836) has the molecular formula C21H21N9O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID164899836
Molecular FormulaC21H21N9O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOc1cncc(-n2cc(C(=O)Nc3cccc(-c4nnc5n4[C@H](C)CC5)n3)c(OC)n2)n1
InChIInChI=1S/C21H21N9O3/c1-12-7-8-16-26-27-19(30(12)16)14-5-4-6-15(23-14)24-20(31)13-11-29(28-21(13)33-3)17-9-22-10-18(25-17)32-2/h4-6,9-12H,7-8H2,1-3H3,(H,23,24,31)/t12-/m1/s1
InChIKeyCRGZLOGFULIELH-GFCCVEGCSA-N
XLogP2.09
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide (CID 164899836) is 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide is COc1cncc(-n2cc(C(=O)Nc3cccc(-c4nnc5n4[C@H](C)CC5)n3)c(OC)n2)n1.
What is the InChIKey of 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is CRGZLOGFULIELH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N9O3/c1-12-7-8-16-26-27-19(30(12)16)14-5-4-6-15(23-14)24-20(31)13-11-29(28-21(13)33-3)17-9-22-10-18(25-17)32-2/h4-6,9-12H,7-8H2,1-3H3,(H,23,24,31)/t12-/m1/s1.
What are the key properties of 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(6-methoxypyrazin-2-yl)-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 164899836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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