1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine

C17H18F3N5S — CID 177051884

IUPAC1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine
SMILESCN(CCSNc1cccc2cnn(C)c12)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C17H18F3N5S/c1-24(15-10-13(6-7-21-15)17(18,19)20)8-9-26-23-14-5-3-4-12-11-22-25(2)16(12)14/h3-7,10-11,23H,8-9H2,1-2H3
InChIKeyNTWWEKNSFSDWHZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.18
Rot. Bonds6

About 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine

1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine (PubChem CID 177051884) has the molecular formula C17H18F3N5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine.

Molecular Properties

Compound Name1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine
PubChem CID177051884
Molecular FormulaC17H18F3N5S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine
SMILESCN(CCSNc1cccc2cnn(C)c12)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C17H18F3N5S/c1-24(15-10-13(6-7-21-15)17(18,19)20)8-9-26-23-14-5-3-4-12-11-22-25(2)16(12)14/h3-7,10-11,23H,8-9H2,1-2H3
InChIKeyNTWWEKNSFSDWHZ-UHFFFAOYSA-N
XLogP4.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 107205276
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133398196
N-(1-methyl-2,3-dihydroindazol-7-yl)-2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethanesulfonamide;molecular hydrogen
CID 177051934
N-[1-(trideuteriomethyl)indazol-7-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-sulfonamide
CID 171467952
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 66328057
N'-hydroxy-3-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
CID 77126126
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 66330423
1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine
CID 170969390
4-methyl-N-(1-methylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfinamide
CID 170965185
N-methyl-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 133358533
1-[4-(3-hydroxypentan-3-yl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide
CID 171918643
N'-(2-aminoethyl)-N'-[4-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 66328118

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine?
The IUPAC name of 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine (CID 177051884) is 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine.
What is the SMILES notation for 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine?
The canonical SMILES for 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine is CN(CCSNc1cccc2cnn(C)c12)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine?
The InChIKey is NTWWEKNSFSDWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S/c1-24(15-10-13(6-7-21-15)17(18,19)20)8-9-26-23-14-5-3-4-12-11-22-25(2)16(12)14/h3-7,10-11,23H,8-9H2,1-2H3.
What are the key properties of 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine?
1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine has a molecular weight of 381.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanyl]indazol-7-amine is sourced from PubChem (CID 177051884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).