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

C24H27F3N8O2 — CID 118873206

IUPAC3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C24H27F3N8O2/c1-2-37-14-23(29)7-11-35(12-8-23)17-6-4-10-31-21(17)34-22(36)19-20(28)32-13-16(33-19)18-15(24(25,26)27)5-3-9-30-18/h3-6,9-10,13H,2,7-8,11-12,14,29H2,1H3,(H2,28,32)(H,31,34,36)
InChIKeyYTUIPBJVDYRJDG-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.12
Rot. Bonds7

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

3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873206) 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-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873206
Molecular FormulaC24H27F3N8O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C24H27F3N8O2/c1-2-37-14-23(29)7-11-35(12-8-23)17-6-4-10-31-21(17)34-22(36)19-20(28)32-13-16(33-19)18-15(24(25,26)27)5-3-9-30-18/h3-6,9-10,13H,2,7-8,11-12,14,29H2,1H3,(H2,28,32)(H,31,34,36)
InChIKeyYTUIPBJVDYRJDG-UHFFFAOYSA-N
XLogP3.12
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.12
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-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873206) is 3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is YTUIPBJVDYRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-2-37-14-23(29)7-11-35(12-8-23)17-6-4-10-31-21(17)34-22(36)19-20(28)32-13-16(33-19)18-15(24(25,26)27)5-3-9-30-18/h3-6,9-10,13H,2,7-8,11-12,14,29H2,1H3,(H2,28,32)(H,31,34,36).
What are the key properties of 3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-[4-amino-4-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 3.12, 7 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-(ethoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).