4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide

C18H21N9O3 — CID 161332681

IUPAC4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)CC)cc1Nc1nccc(-c2nnn(C)n2)c1OC
InChIInChI=1S/C18H21N9O3/c1-5-14(28)23-13-8-12(11(9-21-13)18(29)19-2)22-17-15(30-4)10(6-7-20-17)16-24-26-27(3)25-16/h6-9H,5H2,1-4H3,(H,19,29)(H2,20,21,22,23,28)/i2D3
InChIKeyVLPZBSDGXKKLBP-BMSJAHLVSA-N
MW414.44 g/mol
LogP1.13
Rot. Bonds8

About 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide

4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 161332681) has the molecular formula C18H21N9O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID161332681
Molecular FormulaC18H21N9O3
Molecular Weight414.44 g/mol
Exact Mass414.20
IUPAC Name4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)CC)cc1Nc1nccc(-c2nnn(C)n2)c1OC
InChIInChI=1S/C18H21N9O3/c1-5-14(28)23-13-8-12(11(9-21-13)18(29)19-2)22-17-15(30-4)10(6-7-20-17)16-24-26-27(3)25-16/h6-9H,5H2,1-4H3,(H,19,29)(H2,20,21,22,23,28)/i2D3
InChIKeyVLPZBSDGXKKLBP-BMSJAHLVSA-N
XLogP1.13
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 161332681) is 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)CC)cc1Nc1nccc(-c2nnn(C)n2)c1OC.
What is the InChIKey of 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is VLPZBSDGXKKLBP-BMSJAHLVSA-N. The full InChI is InChI=1S/C18H21N9O3/c1-5-14(28)23-13-8-12(11(9-21-13)18(29)19-2)22-17-15(30-4)10(6-7-20-17)16-24-26-27(3)25-16/h6-9H,5H2,1-4H3,(H,19,29)(H2,20,21,22,23,28)/i2D3.
What are the key properties of 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide?
4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]-6-(propanoylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 161332681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).