N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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

C21H18F2N8O2S — CID 164547122

IUPACN-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C21H18F2N8O2S/c1-29-7-12(6-26-29)14-8-31-20(34-14)15-17(28-31)16-13(27-19(15)33)4-11(5-25-16)18(32)24-2-3-30-9-21(22,23)10-30/h4-8H,2-3,9-10H2,1H3,(H,24,32)(H,27,33)
InChIKeyAHRFFHPTUVRRKW-UHFFFAOYSA-N
MW484.49 g/mol
LogP1.87
Rot. Bonds5

About N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 164547122) has the molecular formula C21H18F2N8O2S and a molecular weight of 484.49 g/mol. Its IUPAC name is N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 CID164547122
Molecular FormulaC21H18F2N8O2S
Molecular Weight484.49 g/mol
Exact Mass484.12
IUPAC NameN-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C21H18F2N8O2S/c1-29-7-12(6-26-29)14-8-31-20(34-14)15-17(28-31)16-13(27-19(15)33)4-11(5-25-16)18(32)24-2-3-30-9-21(22,23)10-30/h4-8H,2-3,9-10H2,1H3,(H,24,32)(H,27,33)
InChIKeyAHRFFHPTUVRRKW-UHFFFAOYSA-N
XLogP1.87
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 164547122) is N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 Cn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 AHRFFHPTUVRRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N8O2S/c1-29-7-12(6-26-29)14-8-31-20(34-14)15-17(28-31)16-13(27-19(15)33)4-11(5-25-16)18(32)24-2-3-30-9-21(22,23)10-30/h4-8H,2-3,9-10H2,1H3,(H,24,32)(H,27,33).
What are the key properties of N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 484.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-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 164547122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).