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

C23H25F3N8O3 — CID 118873208

IUPAC3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1
InChIInChI=1S/C23H25F3N8O3/c1-36-13-22(28)6-10-34(11-7-22)15-4-2-9-30-20(15)33-21(35)18-19(27)31-12-14(32-18)17-16(5-3-8-29-17)37-23(24,25)26/h2-5,8-9,12H,6-7,10-11,13,28H2,1H3,(H2,27,31)(H,30,33,35)
InChIKeyRETKZRRHASOPND-UHFFFAOYSA-N
MW518.50 g/mol
LogP2.61
Rot. Bonds7

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

3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873208) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873208
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCOCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1
InChIInChI=1S/C23H25F3N8O3/c1-36-13-22(28)6-10-34(11-7-22)15-4-2-9-30-20(15)33-21(35)18-19(27)31-12-14(32-18)17-16(5-3-8-29-17)37-23(24,25)26/h2-5,8-9,12H,6-7,10-11,13,28H2,1H3,(H2,27,31)(H,30,33,35)
InChIKeyRETKZRRHASOPND-UHFFFAOYSA-N
XLogP2.61
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873208) is 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is COCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is RETKZRRHASOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-36-13-22(28)6-10-34(11-7-22)15-4-2-9-30-20(15)33-21(35)18-19(27)31-12-14(32-18)17-16(5-3-8-29-17)37-23(24,25)26/h2-5,8-9,12H,6-7,10-11,13,28H2,1H3,(H2,27,31)(H,30,33,35).
What are the key properties of 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[4-amino-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).