13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C23H21F3N8O2S — CID 167139454

IUPAC13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC6)cc5[nH]c(=O)c4c3s2)c(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N8O2S/c1-32-10-13(19(31-32)23(24,25)26)15-11-34-22(37-15)16-18(30-34)17-14(29-21(16)36)8-12(9-28-17)20(35)27-4-7-33-5-2-3-6-33/h8-11H,2-7H2,1H3,(H,27,35)(H,29,36)
InChIKeyJKCBYEWCYWLTAM-UHFFFAOYSA-N
MW530.54 g/mol
LogP3.03
Rot. Bonds5

About 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 167139454) has the molecular formula C23H21F3N8O2S and a molecular weight of 530.54 g/mol. Its IUPAC name is 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
PubChem CID167139454
Molecular FormulaC23H21F3N8O2S
Molecular Weight530.54 g/mol
Exact Mass530.15
IUPAC Name13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC6)cc5[nH]c(=O)c4c3s2)c(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N8O2S/c1-32-10-13(19(31-32)23(24,25)26)15-11-34-22(37-15)16-18(30-34)17-14(29-21(16)36)8-12(9-28-17)20(35)27-4-7-33-5-2-3-6-33/h8-11H,2-7H2,1H3,(H,27,35)(H,29,36)
InChIKeyJKCBYEWCYWLTAM-UHFFFAOYSA-N
XLogP3.03
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide with MolForge

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Related Compounds

3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155559409
3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155563678
3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-3-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311035
US12304916, Example 52
CID 155590278
US12304916, Example 48
CID 155590283
US12304916, Example 51
CID 155590324
US20240109917, Example 120
CID 164547216
US20240109917, Example 49
CID 164547266
US20240109917, Example 227
CID 164547466
US20240109917, Example 152
CID 164547630
US20240109917, Example 157
CID 164547644
US20240109917, Example 154
CID 164547655

Frequently Asked Questions

What is the IUPAC name of 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The IUPAC name of 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 167139454) is 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.
What is the SMILES notation for 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The canonical SMILES for 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is Cn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC6)cc5[nH]c(=O)c4c3s2)c(C(F)(F)F)n1.
What is the InChIKey of 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The InChIKey is JKCBYEWCYWLTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O2S/c1-32-10-13(19(31-32)23(24,25)26)15-11-34-22(37-15)16-18(30-34)17-14(29-21(16)36)8-12(9-28-17)20(35)27-4-7-33-5-2-3-6-33/h8-11H,2-7H2,1H3,(H,27,35)(H,29,36).
What are the key properties of 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 530.54 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-9-oxo-N-(2-pyrrolidin-1-ylethyl)-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 167139454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).