N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine

C25H28F2N6 — CID 137400804

IUPACN-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine
SMILESC=C(Nc1cncc(C)c1)N1CCCCN(C)c2ccc(-c3cncc(C(C)(F)F)c3)nc21
InChIInChI=1S/C25H28F2N6/c1-17-11-21(16-28-13-17)30-18(2)33-10-6-5-9-32(4)23-8-7-22(31-24(23)33)19-12-20(15-29-14-19)25(3,26)27/h7-8,11-16,30H,2,5-6,9-10H2,1,3-4H3
InChIKeyPCDBQTUYXMJQMA-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.58
Rot. Bonds5

About N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine

N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine (PubChem CID 137400804) has the molecular formula C25H28F2N6 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine
PubChem CID137400804
Molecular FormulaC25H28F2N6
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC NameN-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine
SMILESC=C(Nc1cncc(C)c1)N1CCCCN(C)c2ccc(-c3cncc(C(C)(F)F)c3)nc21
InChIInChI=1S/C25H28F2N6/c1-17-11-21(16-28-13-17)30-18(2)33-10-6-5-9-32(4)23-8-7-22(31-24(23)33)19-12-20(15-29-14-19)25(3,26)27/h7-8,11-16,30H,2,5-6,9-10H2,1,3-4H3
InChIKeyPCDBQTUYXMJQMA-UHFFFAOYSA-N
XLogP5.58
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine?
The IUPAC name of N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine (CID 137400804) is N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine.
What is the SMILES notation for N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine?
The canonical SMILES for N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine is C=C(Nc1cncc(C)c1)N1CCCCN(C)c2ccc(-c3cncc(C(C)(F)F)c3)nc21.
What is the InChIKey of N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine?
The InChIKey is PCDBQTUYXMJQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6/c1-17-11-21(16-28-13-17)30-18(2)33-10-6-5-9-32(4)23-8-7-22(31-24(23)33)19-12-20(15-29-14-19)25(3,26)27/h7-8,11-16,30H,2,5-6,9-10H2,1,3-4H3.
What are the key properties of N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine?
N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine has a molecular weight of 450.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine is sourced from PubChem (CID 137400804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).