N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide

C20H24F3N7O — CID 118132958

IUPACN-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESO=C(Nc1ccncn1)N1CCCCNc2ccc(N3CCCC(C(F)(F)F)C3)nc21
InChIInChI=1S/C20H24F3N7O/c21-20(22,23)14-4-3-10-29(12-14)17-6-5-15-18(28-17)30(11-2-1-8-25-15)19(31)27-16-7-9-24-13-26-16/h5-7,9,13-14,25H,1-4,8,10-12H2,(H,24,26,27,31)
InChIKeyAJMIMTXESSWRNR-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.89
Rot. Bonds2

About N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide

N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (PubChem CID 118132958) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
PubChem CID118132958
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC NameN-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESO=C(Nc1ccncn1)N1CCCCNc2ccc(N3CCCC(C(F)(F)F)C3)nc21
InChIInChI=1S/C20H24F3N7O/c21-20(22,23)14-4-3-10-29(12-14)17-6-5-15-18(28-17)30(11-2-1-8-25-15)19(31)27-16-7-9-24-13-26-16/h5-7,9,13-14,25H,1-4,8,10-12H2,(H,24,26,27,31)
InChIKeyAJMIMTXESSWRNR-UHFFFAOYSA-N
XLogP3.89
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-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 N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The IUPAC name of N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (CID 118132958) is N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.
What is the SMILES notation for N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The canonical SMILES for N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is O=C(Nc1ccncn1)N1CCCCNc2ccc(N3CCCC(C(F)(F)F)C3)nc21.
What is the InChIKey of N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The InChIKey is AJMIMTXESSWRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O/c21-20(22,23)14-4-3-10-29(12-14)17-6-5-15-18(28-17)30(11-2-1-8-25-15)19(31)27-16-7-9-24-13-26-16/h5-7,9,13-14,25H,1-4,8,10-12H2,(H,24,26,27,31).
What are the key properties of N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is sourced from PubChem (CID 118132958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).