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

C25H26F3N5 — CID 137401364

IUPACN-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine
SMILESC=C(Nc1ccncc1F)N1CCCCN(C)c2ccc(-c3cccc(C(C)(F)F)c3)nc21
InChIInChI=1S/C25H26F3N5/c1-17(30-22-11-12-29-16-20(22)26)33-14-5-4-13-32(3)23-10-9-21(31-24(23)33)18-7-6-8-19(15-18)25(2,27)28/h6-12,15-16H,1,4-5,13-14H2,2-3H3,(H,29,30)
InChIKeyPUAOCBDCEMGOFC-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.01
Rot. Bonds5

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

N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine (PubChem CID 137401364) has the molecular formula C25H26F3N5 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine.

Molecular Properties

Compound NameN-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine
PubChem CID137401364
Molecular FormulaC25H26F3N5
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC NameN-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine
SMILESC=C(Nc1ccncc1F)N1CCCCN(C)c2ccc(-c3cccc(C(C)(F)F)c3)nc21
InChIInChI=1S/C25H26F3N5/c1-17(30-22-11-12-29-16-20(22)26)33-14-5-4-13-32(3)23-10-9-21(31-24(23)33)18-7-6-8-19(15-18)25(2,27)28/h6-12,15-16H,1,4-5,13-14H2,2-3H3,(H,29,30)
InChIKeyPUAOCBDCEMGOFC-UHFFFAOYSA-N
XLogP6.01
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine?
The IUPAC name of N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine (CID 137401364) is N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine.
What is the SMILES notation for N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine?
The canonical SMILES for N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine is C=C(Nc1ccncc1F)N1CCCCN(C)c2ccc(-c3cccc(C(C)(F)F)c3)nc21.
What is the InChIKey of N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine?
The InChIKey is PUAOCBDCEMGOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5/c1-17(30-22-11-12-29-16-20(22)26)33-14-5-4-13-32(3)23-10-9-21(31-24(23)33)18-7-6-8-19(15-18)25(2,27)28/h6-12,15-16H,1,4-5,13-14H2,2-3H3,(H,29,30).
What are the key properties of N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine?
N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine has a molecular weight of 453.51 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine is sourced from PubChem (CID 137401364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).