3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

C24H27F3N8O2 — CID 118873244

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCCOc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F
InChIInChI=1S/C24H27F3N8O2/c1-3-37-16-6-10-30-18(17(16)24(25,26)27)14-13-32-20(28)19(33-14)22(36)34-21-15(5-4-9-31-21)35-11-7-23(2,29)8-12-35/h4-6,9-10,13H,3,7-8,11-12,29H2,1-2H3,(H2,28,32)(H,31,34,36)
InChIKeyZYKISFVIHSEGIE-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.50
Rot. Bonds6

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873244) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873244
Molecular FormulaC24H27F3N8O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCCOc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F
InChIInChI=1S/C24H27F3N8O2/c1-3-37-16-6-10-30-18(17(16)24(25,26)27)14-13-32-20(28)19(33-14)22(36)34-21-15(5-4-9-31-21)35-11-7-23(2,29)8-12-35/h4-6,9-10,13H,3,7-8,11-12,29H2,1-2H3,(H2,28,32)(H,31,34,36)
InChIKeyZYKISFVIHSEGIE-UHFFFAOYSA-N
XLogP3.50
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873244) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CCOc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C(F)(F)F.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is ZYKISFVIHSEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-3-37-16-6-10-30-18(17(16)24(25,26)27)14-13-32-20(28)19(33-14)22(36)34-21-15(5-4-9-31-21)35-11-7-23(2,29)8-12-35/h4-6,9-10,13H,3,7-8,11-12,29H2,1-2H3,(H2,28,32)(H,31,34,36).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-ethoxy-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).