N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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

C22H17F2N7O2S — CID 167138929

IUPACN-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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
SMILESO=C(NCCN1CC(F)(F)C1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12
InChIInChI=1S/C22H17F2N7O2S/c23-22(24)10-30(11-22)6-5-26-19(32)13-7-14-17(27-8-13)18-16(20(33)28-14)21-31(29-18)9-15(34-21)12-1-3-25-4-2-12/h1-4,7-9H,5-6,10-11H2,(H,26,32)(H,28,33)
InChIKeyBWWBAVVZNAWPSG-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.53
Rot. Bonds5

About N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 167138929) has the molecular formula C22H17F2N7O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 CID167138929
Molecular FormulaC22H17F2N7O2S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC NameN-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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
SMILESO=C(NCCN1CC(F)(F)C1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12
InChIInChI=1S/C22H17F2N7O2S/c23-22(24)10-30(11-22)6-5-26-19(32)13-7-14-17(27-8-13)18-16(20(33)28-14)21-31(29-18)9-15(34-21)12-1-3-25-4-2-12/h1-4,7-9H,5-6,10-11H2,(H,26,32)(H,28,33)
InChIKeyBWWBAVVZNAWPSG-UHFFFAOYSA-N
XLogP2.53
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 167138929) is N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 O=C(NCCN1CC(F)(F)C1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12.
What is the InChIKey of N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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 BWWBAVVZNAWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O2S/c23-22(24)10-30(11-22)6-5-26-19(32)13-7-14-17(27-8-13)18-16(20(33)28-14)21-31(29-18)9-15(34-21)12-1-3-25-4-2-12/h1-4,7-9H,5-6,10-11H2,(H,26,32)(H,28,33).
What are the key properties of N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 481.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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 167138929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).