3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde

C18H17F3N4O2S — CID 142812205

IUPAC3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde
SMILESCc1c(OCC(F)(F)F)ccnc1CSc1nc2c(n1N)C=C(C=O)CC=C2
InChIInChI=1S/C18H17F3N4O2S/c1-11-14(23-6-5-16(11)27-10-18(19,20)21)9-28-17-24-13-4-2-3-12(8-26)7-15(13)25(17)22/h2,4-8H,3,9-10,22H2,1H3
InChIKeyRKCRQZXEHZCWQY-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.53
Rot. Bonds6

About 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde

3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde (PubChem CID 142812205) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde
PubChem CID142812205
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde
SMILESCc1c(OCC(F)(F)F)ccnc1CSc1nc2c(n1N)C=C(C=O)CC=C2
InChIInChI=1S/C18H17F3N4O2S/c1-11-14(23-6-5-16(11)27-10-18(19,20)21)9-28-17-24-13-4-2-3-12(8-26)7-15(13)25(17)22/h2,4-8H,3,9-10,22H2,1H3
InChIKeyRKCRQZXEHZCWQY-UHFFFAOYSA-N
XLogP3.53
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyltetrazol-5-yl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole
CID 135230434
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanol
CID 11229760
2-(2,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
CID 141359819
ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate
CID 89468563
ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
CID 89468538
3-methyl-2-(pyrrol-1-ylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 141443121
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one
CID 68790626
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
3-methyl-2-(tetrazol-1-ylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 167756005
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde?
The IUPAC name of 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde (CID 142812205) is 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde.
What is the SMILES notation for 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde?
The canonical SMILES for 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde is Cc1c(OCC(F)(F)F)ccnc1CSc1nc2c(n1N)C=C(C=O)CC=C2.
What is the InChIKey of 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde?
The InChIKey is RKCRQZXEHZCWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-11-14(23-6-5-16(11)27-10-18(19,20)21)9-28-17-24-13-4-2-3-12(8-26)7-15(13)25(17)22/h2,4-8H,3,9-10,22H2,1H3.
What are the key properties of 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde?
3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde has a molecular weight of 410.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-6H-cyclohepta[d]imidazole-5-carbaldehyde is sourced from PubChem (CID 142812205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).