formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine

C18H19F3N4O2S — CID 170751388

IUPACformamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine
SMILESCSNCc1cccc(-n2c(C)cc3ccc(OC(F)(F)F)cc32)n1.NC=O
InChIInChI=1S/C17H16F3N3OS.CH3NO/c1-11-8-12-6-7-14(24-17(18,19)20)9-15(12)23(11)16-5-3-4-13(22-16)10-21-25-2;2-1-3/h3-9,21H,10H2,1-2H3;1H,(H2,2,3)
InChIKeyFSBGWHNKLVDECB-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.70
Rot. Bonds5

About formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine

formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine (PubChem CID 170751388) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Nameformamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine
PubChem CID170751388
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Nameformamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine
SMILESCSNCc1cccc(-n2c(C)cc3ccc(OC(F)(F)F)cc32)n1.NC=O
InChIInChI=1S/C17H16F3N3OS.CH3NO/c1-11-8-12-6-7-14(24-17(18,19)20)9-15(12)23(11)16-5-3-4-13(22-16)10-21-25-2;2-1-3/h3-9,21H,10H2,1-2H3;1H,(H2,2,3)
InChIKeyFSBGWHNKLVDECB-UHFFFAOYSA-N
XLogP3.70
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid
CID 170751408
trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 170751267
1-[6-(azetidin-1-yl)-2-pyridinyl]-6-(trifluoromethoxy)indole-2-carboxamide
CID 170751260
N-[(6-methyl-2-pyridinyl)methyl]-4-(trifluoromethoxy)aniline
CID 79267587
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751429
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
1-methyl-7-(trifluoromethoxy)naphthalene
CID 118830496
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751204
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
CID 170751341
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 103711426

Frequently Asked Questions

What is the IUPAC name of formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine?
The IUPAC name of formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine (CID 170751388) is formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine?
The canonical SMILES for formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine is CSNCc1cccc(-n2c(C)cc3ccc(OC(F)(F)F)cc32)n1.NC=O.
What is the InChIKey of formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine?
The InChIKey is FSBGWHNKLVDECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS.CH3NO/c1-11-8-12-6-7-14(24-17(18,19)20)9-15(12)23(11)16-5-3-4-13(22-16)10-21-25-2;2-1-3/h3-9,21H,10H2,1-2H3;1H,(H2,2,3).
What are the key properties of formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine?
formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine has a molecular weight of 412.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 170751388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).