3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide

C26H25ClF4N6O2 — CID 171067376

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccncc2)c(F)c2[nH]ncc12
InChIInChI=1S/C26H25ClF4N6O2/c27-20-12-16(2-3-22(20)39-26(29,30)31)14-33-11-6-23(38)35-8-1-7-34-21-13-18(17-4-9-32-10-5-17)24(28)25-19(21)15-36-37-25/h2-5,9-10,12-13,15,33-34H,1,6-8,11,14H2,(H,35,38)(H,36,37)
InChIKeyNODFYMZRJWWGKZ-UHFFFAOYSA-N
MW564.97 g/mol
LogP5.41
Rot. Bonds12

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide (PubChem CID 171067376) has the molecular formula C26H25ClF4N6O2 and a molecular weight of 564.97 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
PubChem CID171067376
Molecular FormulaC26H25ClF4N6O2
Molecular Weight564.97 g/mol
Exact Mass564.17
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccncc2)c(F)c2[nH]ncc12
InChIInChI=1S/C26H25ClF4N6O2/c27-20-12-16(2-3-22(20)39-26(29,30)31)14-33-11-6-23(38)35-8-1-7-34-21-13-18(17-4-9-32-10-5-17)24(28)25-19(21)15-36-37-25/h2-5,9-10,12-13,15,33-34H,1,6-8,11,14H2,(H,35,38)(H,36,37)
InChIKeyNODFYMZRJWWGKZ-UHFFFAOYSA-N
XLogP5.41
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.97
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(3-Chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 155541538
US20260085062, Example 32
CID 171067378
US20260085062, Example 178
CID 171067392
US20260085062, Example 161
CID 171067486
US20260085062, Example 170
CID 171067495
US20260085062, Example 159
CID 171067510
US20260085062, Example 174
CID 171067544
US20260085062, Example 188
CID 171067597
US20260085062, Example 184
CID 171067606
US20260085062, Example 31
CID 171067680
US20260085062, Example 156
CID 171067716
US20260085062, Example 168
CID 171067717

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide (CID 171067376) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccncc2)c(F)c2[nH]ncc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
The InChIKey is NODFYMZRJWWGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N6O2/c27-20-12-16(2-3-22(20)39-26(29,30)31)14-33-11-6-23(38)35-8-1-7-34-21-13-18(17-4-9-32-10-5-17)24(28)25-19(21)15-36-37-25/h2-5,9-10,12-13,15,33-34H,1,6-8,11,14H2,(H,35,38)(H,36,37).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide has a molecular weight of 564.97 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(7-fluoro-6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide is sourced from PubChem (CID 171067376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).