4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C16H14F3N7O2S — CID 171773257

IUPAC4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESO=S(=O)(N1CCC(n2c(-c3ncc[nH]3)nc3cnc4[nH]ccc4c32)C1)C(F)(F)F
InChIInChI=1S/C16H14F3N7O2S/c17-16(18,19)29(27,28)25-6-2-9(8-25)26-12-10-1-3-20-13(10)23-7-11(12)24-15(26)14-21-4-5-22-14/h1,3-5,7,9H,2,6,8H2,(H,20,23)(H,21,22)
InChIKeyJOMRZCXFFHQLRA-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.40
Rot. Bonds3

About 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 171773257) has the molecular formula C16H14F3N7O2S and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID171773257
Molecular FormulaC16H14F3N7O2S
Molecular Weight425.40 g/mol
Exact Mass425.09
IUPAC Name4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESO=S(=O)(N1CCC(n2c(-c3ncc[nH]3)nc3cnc4[nH]ccc4c32)C1)C(F)(F)F
InChIInChI=1S/C16H14F3N7O2S/c17-16(18,19)29(27,28)25-6-2-9(8-25)26-12-10-1-3-20-13(10)23-7-11(12)24-15(26)14-21-4-5-22-14/h1,3-5,7,9H,2,6,8H2,(H,20,23)(H,21,22)
InChIKeyJOMRZCXFFHQLRA-UHFFFAOYSA-N
XLogP2.40
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Related Compounds

10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 163210515
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine
CID 162621941
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
CID 172515795

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 171773257) is 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is O=S(=O)(N1CCC(n2c(-c3ncc[nH]3)nc3cnc4[nH]ccc4c32)C1)C(F)(F)F.
What is the InChIKey of 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is JOMRZCXFFHQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O2S/c17-16(18,19)29(27,28)25-6-2-9(8-25)26-12-10-1-3-20-13(10)23-7-11(12)24-15(26)14-21-4-5-22-14/h1,3-5,7,9H,2,6,8H2,(H,20,23)(H,21,22).
What are the key properties of 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 425.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 171773257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).