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

C27H28ClF3N6O2 — CID 171067728

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESCc1cnccc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1
InChIInChI=1S/C27H28ClF3N6O2/c1-17-14-32-9-5-20(17)19-12-23(21-16-36-37-24(21)13-19)34-7-2-8-35-26(38)6-10-33-15-18-3-4-25(22(28)11-18)39-27(29,30)31/h3-5,9,11-14,16,33-34H,2,6-8,10,15H2,1H3,(H,35,38)(H,36,37)
InChIKeyQSMPDRSTJMRWGI-UHFFFAOYSA-N
MW561.01 g/mol
LogP5.58
Rot. Bonds12

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

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067728) has the molecular formula C27H28ClF3N6O2 and a molecular weight of 561.01 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide
PubChem CID171067728
Molecular FormulaC27H28ClF3N6O2
Molecular Weight561.01 g/mol
Exact Mass560.19
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESCc1cnccc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1
InChIInChI=1S/C27H28ClF3N6O2/c1-17-14-32-9-5-20(17)19-12-23(21-16-36-37-24(21)13-19)34-7-2-8-35-26(38)6-10-33-15-18-3-4-25(22(28)11-18)39-27(29,30)31/h3-5,9,11-14,16,33-34H,2,6-8,10,15H2,1H3,(H,35,38)(H,36,37)
InChIKeyQSMPDRSTJMRWGI-UHFFFAOYSA-N
XLogP5.58
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 55.58
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-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
CID 155558046
6-(3-chloro-4-methoxyphenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766649
1-[3-[3-(3-Chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 155541538
US20260085062, Example 180
CID 171067376
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067728) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide is Cc1cnccc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide?
The InChIKey is QSMPDRSTJMRWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2/c1-17-14-32-9-5-20(17)19-12-23(21-16-36-37-24(21)13-19)34-7-2-8-35-26(38)6-10-33-15-18-3-4-25(22(28)11-18)39-27(29,30)31/h3-5,9,11-14,16,33-34H,2,6-8,10,15H2,1H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 561.01 g/mol, XLogP of 5.58, 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-[[6-(3-methyl-4-pyridinyl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).