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

C22H22ClF3N8O — CID 118873351

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(Cl)c3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H22ClF3N8O/c1-21(28)5-9-34(10-6-21)14-3-2-7-30-19(14)33-20(35)17-18(27)31-11-13(32-17)16-15(22(24,25)26)12(23)4-8-29-16/h2-4,7-8,11H,5-6,9-10,28H2,1H3,(H2,27,31)(H,30,33,35)
InChIKeyXFQSFVPULNZYER-UHFFFAOYSA-N
MW506.92 g/mol
LogP3.76
Rot. Bonds4

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118873351) has the molecular formula C22H22ClF3N8O and a molecular weight of 506.92 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118873351
Molecular FormulaC22H22ClF3N8O
Molecular Weight506.92 g/mol
Exact Mass506.16
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(Cl)c3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H22ClF3N8O/c1-21(28)5-9-34(10-6-21)14-3-2-7-30-19(14)33-20(35)17-18(27)31-11-13(32-17)16-15(22(24,25)26)12(23)4-8-29-16/h2-4,7-8,11H,5-6,9-10,28H2,1H3,(H2,27,31)(H,30,33,35)
InChIKeyXFQSFVPULNZYER-UHFFFAOYSA-N
XLogP3.76
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 53.76
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-[4-chloro-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-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118873351) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-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-chloro-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-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(Cl)c3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is XFQSFVPULNZYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N8O/c1-21(28)5-9-34(10-6-21)14-3-2-7-30-19(14)33-20(35)17-18(27)31-11-13(32-17)16-15(22(24,25)26)12(23)4-8-29-16/h2-4,7-8,11H,5-6,9-10,28H2,1H3,(H2,27,31)(H,30,33,35).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 506.92 g/mol, XLogP of 3.76, 4 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-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).