4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine

C23H19F7N6 — CID 166547883

IUPAC4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine
SMILESCN(N)c1c(N)nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2c(F)cncc12
InChIInChI=1S/C23H19F7N6/c1-35(32)19-15-9-33-10-16(25)18(15)21(34-20(19)31)36(11-17(26)27)14-7-12(6-13(24)8-14)2-3-22(4-5-22)23(28,29)30/h6-10,17H,4-5,11,32H2,1H3,(H2,31,34)
InChIKeyDOFRWJORCPGVHH-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.90
Rot. Bonds5

About 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine

4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine (PubChem CID 166547883) has the molecular formula C23H19F7N6 and a molecular weight of 512.43 g/mol. Its IUPAC name is 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine.

Molecular Properties

Compound Name4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine
PubChem CID166547883
Molecular FormulaC23H19F7N6
Molecular Weight512.43 g/mol
Exact Mass512.16
IUPAC Name4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine
SMILESCN(N)c1c(N)nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2c(F)cncc12
InChIInChI=1S/C23H19F7N6/c1-35(32)19-15-9-33-10-16(25)18(15)21(34-20(19)31)36(11-17(26)27)14-7-12(6-13(24)8-14)2-3-22(4-5-22)23(28,29)30/h6-10,17H,4-5,11,32H2,1H3,(H2,31,34)
InChIKeyDOFRWJORCPGVHH-UHFFFAOYSA-N
XLogP4.90
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine 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 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine?
The IUPAC name of 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine (CID 166547883) is 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine.
What is the SMILES notation for 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine?
The canonical SMILES for 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine is CN(N)c1c(N)nc(N(CC(F)F)c2cc(F)cc(C#CC3(C(F)(F)F)CC3)c2)c2c(F)cncc12.
What is the InChIKey of 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine?
The InChIKey is DOFRWJORCPGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N6/c1-35(32)19-15-9-33-10-16(25)18(15)21(34-20(19)31)36(11-17(26)27)14-7-12(6-13(24)8-14)2-3-22(4-5-22)23(28,29)30/h6-10,17H,4-5,11,32H2,1H3,(H2,31,34).
What are the key properties of 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine?
4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine has a molecular weight of 512.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(methyl)amino]-1-N-(2,2-difluoroethyl)-8-fluoro-1-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2,6-naphthyridine-1,3-diamine is sourced from PubChem (CID 166547883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).