N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

C18H18F3N7OS — CID 5253602

IUPACN,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn3nc(CCn4nc(C(F)(F)F)cc4C)nc3c12
InChIInChI=1S/C18H18F3N7OS/c1-9-7-11(18(19,20)21)24-27(9)6-5-12-23-15-13-10(2)14(17(29)26(3)4)30-16(13)22-8-28(15)25-12/h7-8H,5-6H2,1-4H3
InChIKeyMNSLNDKAZKHMRE-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.12
Rot. Bonds4

About N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 5253602) has the molecular formula C18H18F3N7OS and a molecular weight of 437.45 g/mol. Its IUPAC name is N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID5253602
Molecular FormulaC18H18F3N7OS
Molecular Weight437.45 g/mol
Exact Mass437.12
IUPAC NameN,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn3nc(CCn4nc(C(F)(F)F)cc4C)nc3c12
InChIInChI=1S/C18H18F3N7OS/c1-9-7-11(18(19,20)21)24-27(9)6-5-12-23-15-13-10(2)14(17(29)26(3)4)30-16(13)22-8-28(15)25-12/h7-8H,5-6H2,1-4H3
InChIKeyMNSLNDKAZKHMRE-UHFFFAOYSA-N
XLogP3.12
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The IUPAC name of N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 5253602) is N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.
What is the SMILES notation for N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The canonical SMILES for N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is Cc1c(C(=O)N(C)C)sc2ncn3nc(CCn4nc(C(F)(F)F)cc4C)nc3c12.
What is the InChIKey of N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The InChIKey is MNSLNDKAZKHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7OS/c1-9-7-11(18(19,20)21)24-27(9)6-5-12-23-15-13-10(2)14(17(29)26(3)4)30-16(13)22-8-28(15)25-12/h7-8H,5-6H2,1-4H3.
What are the key properties of N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 5253602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).