3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide

C40H34F2N14O3 — CID 135375629

IUPAC3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide
SMILESCc1cnn(-c2nc(N)c(C(=O)NCc3cccc4cccnc34)nc2C(F)F)c1.Cc1cnn(-c2nc(N)c(C(=O)NCc3cccc4cccnc34)nc2C=O)c1
InChIInChI=1S/C20H17F2N7O.C20H17N7O2/c1-11-8-26-29(10-11)19-15(17(21)22)27-16(18(23)28-19)20(30)25-9-13-5-2-4-12-6-3-7-24-14(12)13;1-12-8-24-27(10-12)19-15(11-28)25-17(18(21)26-19)20(29)23-9-14-5-2-4-13-6-3-7-22-16(13)14/h2-8,10,17H,9H2,1H3,(H2,23,28)(H,25,30);2-8,10-11H,9H2,1H3,(H2,21,26)(H,23,29)
InChIKeyGBAXAJKVHRTQDT-UHFFFAOYSA-N
MW796.80 g/mol
LogP4.81
Rot. Bonds10

About 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide

3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide (PubChem CID 135375629) has the molecular formula C40H34F2N14O3 and a molecular weight of 796.80 g/mol. Its IUPAC name is 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide
PubChem CID135375629
Molecular FormulaC40H34F2N14O3
Molecular Weight796.80 g/mol
Exact Mass796.29
IUPAC Name3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide
SMILESCc1cnn(-c2nc(N)c(C(=O)NCc3cccc4cccnc34)nc2C(F)F)c1.Cc1cnn(-c2nc(N)c(C(=O)NCc3cccc4cccnc34)nc2C=O)c1
InChIInChI=1S/C20H17F2N7O.C20H17N7O2/c1-11-8-26-29(10-11)19-15(17(21)22)27-16(18(23)28-19)20(30)25-9-13-5-2-4-12-6-3-7-24-14(12)13;1-12-8-24-27(10-12)19-15(11-28)25-17(18(21)26-19)20(29)23-9-14-5-2-4-13-6-3-7-22-16(13)14/h2-8,10,17H,9H2,1H3,(H2,23,28)(H,25,30);2-8,10-11H,9H2,1H3,(H2,21,26)(H,23,29)
InChIKeyGBAXAJKVHRTQDT-UHFFFAOYSA-N
XLogP4.81
TPSA240.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.80
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide (CID 135375629) is 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide is Cc1cnn(-c2nc(N)c(C(=O)NCc3cccc4cccnc34)nc2C(F)F)c1.Cc1cnn(-c2nc(N)c(C(=O)NCc3cccc4cccnc34)nc2C=O)c1.
What is the InChIKey of 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide?
The InChIKey is GBAXAJKVHRTQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O.C20H17N7O2/c1-11-8-26-29(10-11)19-15(17(21)22)27-16(18(23)28-19)20(30)25-9-13-5-2-4-12-6-3-7-24-14(12)13;1-12-8-24-27(10-12)19-15(11-28)25-17(18(21)26-19)20(29)23-9-14-5-2-4-13-6-3-7-22-16(13)14/h2-8,10,17H,9H2,1H3,(H2,23,28)(H,25,30);2-8,10-11H,9H2,1H3,(H2,21,26)(H,23,29).
What are the key properties of 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide?
3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide has a molecular weight of 796.80 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(difluoromethyl)-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide;3-amino-6-formyl-5-(4-methylpyrazol-1-yl)-N-(quinolin-8-ylmethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 135375629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).