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

C25H27F3N8O — CID 118873245

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C25H27F3N8O/c1-24(30)8-11-36(12-9-24)18-3-2-10-31-22(18)35-23(37)20-21(29)32-13-17(34-20)19-15(25(26,27)28)6-7-16(33-19)14-4-5-14/h2-3,6-7,10,13-14H,4-5,8-9,11-12,30H2,1H3,(H2,29,32)(H,31,35,37)
InChIKeyUPSXKHFTVWTQRJ-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.98
Rot. Bonds5

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873245) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873245
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C25H27F3N8O/c1-24(30)8-11-36(12-9-24)18-3-2-10-31-22(18)35-23(37)20-21(29)32-13-17(34-20)19-15(25(26,27)28)6-7-16(33-19)14-4-5-14/h2-3,6-7,10,13-14H,4-5,8-9,11-12,30H2,1H3,(H2,29,32)(H,31,35,37)
InChIKeyUPSXKHFTVWTQRJ-UHFFFAOYSA-N
XLogP3.98
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873245) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-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-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C4CC4)ccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is UPSXKHFTVWTQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-24(30)8-11-36(12-9-24)18-3-2-10-31-22(18)35-23(37)20-21(29)32-13-17(34-20)19-15(25(26,27)28)6-7-16(33-19)14-4-5-14/h2-3,6-7,10,13-14H,4-5,8-9,11-12,30H2,1H3,(H2,29,32)(H,31,35,37).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-[6-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).