12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C21H19F2N5OS — CID 138682973

IUPAC12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ccccc1O[C@H]1CCN(c2ncnc3c2sc2nnc(C(F)F)c(C)c23)C1
InChIInChI=1S/C21H19F2N5OS/c1-11-5-3-4-6-14(11)29-13-7-8-28(9-13)20-18-17(24-10-25-20)15-12(2)16(19(22)23)26-27-21(15)30-18/h3-6,10,13,19H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyZDEDHKHEERGHCZ-ZDUSSCGKSA-N
MW427.48 g/mol
LogP4.85
Rot. Bonds4

About 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 138682973) has the molecular formula C21H19F2N5OS and a molecular weight of 427.48 g/mol. Its IUPAC name is 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID138682973
Molecular FormulaC21H19F2N5OS
Molecular Weight427.48 g/mol
Exact Mass427.13
IUPAC Name12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ccccc1O[C@H]1CCN(c2ncnc3c2sc2nnc(C(F)F)c(C)c23)C1
InChIInChI=1S/C21H19F2N5OS/c1-11-5-3-4-6-14(11)29-13-7-8-28(9-13)20-18-17(24-10-25-20)15-12(2)16(19(22)23)26-27-21(15)30-18/h3-6,10,13,19H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyZDEDHKHEERGHCZ-ZDUSSCGKSA-N
XLogP4.85
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

12-(difluoromethyl)-13-methyl-6-[3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 152629246
12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 145425205
6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 138676950
4-[4-(2-methoxyphenoxy)piperidin-1-yl]-5,6-dimethylpyrimidine
CID 70708834
4-[3-[(3-methyl-4-pyridinyl)oxy]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 155976329
4-ethyl-5-fluoro-6-[3-[(3-methyl-4-pyridinyl)oxy]pyrrolidin-1-yl]pyrimidine
CID 155975774
5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]quinazoline
CID 133446224
8-methyl-4-(3-prop-2-enoxypyrrolidin-1-yl)quinazoline
CID 133465474
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
3-(2-methylphenoxy)-1-azabicyclo[3.2.1]octane
CID 20679128
4-[3-(3,4-dimethoxyphenoxy)pyrrolidin-1-yl]-6,7-dimethoxyquinazoline
CID 11553351
N-(3-methoxyphenyl)-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide
CID 46507727

Frequently Asked Questions

What is the IUPAC name of 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 138682973) is 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1ccccc1O[C@H]1CCN(c2ncnc3c2sc2nnc(C(F)F)c(C)c23)C1.
What is the InChIKey of 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is ZDEDHKHEERGHCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F2N5OS/c1-11-5-3-4-6-14(11)29-13-7-8-28(9-13)20-18-17(24-10-25-20)15-12(2)16(19(22)23)26-27-21(15)30-18/h3-6,10,13,19H,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 427.48 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 138682973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).