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

C22H20F3N9O2 — CID 118893893

IUPAC3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESN#CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H20F3N9O2/c23-22(24,25)36-15-4-2-7-29-16(15)13-11-31-18(27)17(32-13)20(35)33-19-14(3-1-8-30-19)34-9-5-21(28,12-26)6-10-34/h1-4,7-8,11H,5-6,9-10,28H2,(H2,27,31)(H,30,33,35)
InChIKeyNHJKYPHIWOPLHI-UHFFFAOYSA-N
MW499.46 g/mol
LogP2.49
Rot. Bonds5

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

3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118893893) has the molecular formula C22H20F3N9O2 and a molecular weight of 499.46 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118893893
Molecular FormulaC22H20F3N9O2
Molecular Weight499.46 g/mol
Exact Mass499.17
IUPAC Name3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESN#CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H20F3N9O2/c23-22(24,25)36-15-4-2-7-29-16(15)13-11-31-18(27)17(32-13)20(35)33-19-14(3-1-8-30-19)34-9-5-21(28,12-26)6-10-34/h1-4,7-8,11H,5-6,9-10,28H2,(H2,27,31)(H,30,33,35)
InChIKeyNHJKYPHIWOPLHI-UHFFFAOYSA-N
XLogP2.49
TPSA168.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (CID 118893893) is 3-amino-N-[3-(4-amino-4-cyanopiperidin-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-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is N#CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is NHJKYPHIWOPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N9O2/c23-22(24,25)36-15-4-2-7-29-16(15)13-11-31-18(27)17(32-13)20(35)33-19-14(3-1-8-30-19)34-9-5-21(28,12-26)6-10-34/h1-4,7-8,11H,5-6,9-10,28H2,(H2,27,31)(H,30,33,35).
What are the key properties of 3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 499.46 g/mol, XLogP of 2.49, 5 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-cyanopiperidin-1-yl)-2-pyridinyl]-6-[3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118893893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).