N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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

C24H24F2N8O3S — CID 164547878

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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
SMILESCOCCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H24F2N8O3S/c1-37-7-6-33-11-15(10-29-33)17-12-34-23(38-17)18-20(31-34)19-16(30-22(18)36)8-14(9-28-19)21(35)27-3-5-32-4-2-24(25,26)13-32/h8-12H,2-7,13H2,1H3,(H,27,35)(H,30,36)
InChIKeyOLZZZRUDJITCSF-UHFFFAOYSA-N
MW542.57 g/mol
LogP2.37
Rot. Bonds8

About N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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

N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 164547878) has the molecular formula C24H24F2N8O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 CID164547878
Molecular FormulaC24H24F2N8O3S
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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
SMILESCOCCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H24F2N8O3S/c1-37-7-6-33-11-15(10-29-33)17-12-34-23(38-17)18-20(31-34)19-16(30-22(18)36)8-14(9-28-19)21(35)27-3-5-32-4-2-24(25,26)13-32/h8-12H,2-7,13H2,1H3,(H,27,35)(H,30,36)
InChIKeyOLZZZRUDJITCSF-UHFFFAOYSA-N
XLogP2.37
TPSA122.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 164547878) is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 COCCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 OLZZZRUDJITCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O3S/c1-37-7-6-33-11-15(10-29-33)17-12-34-23(38-17)18-20(31-34)19-16(30-22(18)36)8-14(9-28-19)21(35)27-3-5-32-4-2-24(25,26)13-32/h8-12H,2-7,13H2,1H3,(H,27,35)(H,30,36).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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?
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 542.57 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-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 164547878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).