N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

C26H21F3N6O2S — CID 170969663

IUPACN-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3c(ccc4sc5c(c43)NCCNC5=O)n2)cc(CN2CC(F)(F)C2)c1F
InChIInChI=1S/C26H21F3N6O2S/c1-2-19(36)34-16-8-13(7-14(21(16)27)10-35-11-26(28,29)12-35)17-9-32-22-15(33-17)3-4-18-20(22)23-24(38-18)25(37)31-6-5-30-23/h2-4,7-9,30H,1,5-6,10-12H2,(H,31,37)(H,34,36)
InChIKeyCTLCQFGCTSOLIS-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.38
Rot. Bonds5

About N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (PubChem CID 170969663) has the molecular formula C26H21F3N6O2S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
PubChem CID170969663
Molecular FormulaC26H21F3N6O2S
Molecular Weight538.56 g/mol
Exact Mass538.14
IUPAC NameN-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3c(ccc4sc5c(c43)NCCNC5=O)n2)cc(CN2CC(F)(F)C2)c1F
InChIInChI=1S/C26H21F3N6O2S/c1-2-19(36)34-16-8-13(7-14(21(16)27)10-35-11-26(28,29)12-35)17-9-32-22-15(33-17)3-4-18-20(22)23-24(38-18)25(37)31-6-5-30-23/h2-4,7-9,30H,1,5-6,10-12H2,(H,31,37)(H,34,36)
InChIKeyCTLCQFGCTSOLIS-UHFFFAOYSA-N
XLogP4.38
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (CID 170969663) is N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3c(ccc4sc5c(c43)NCCNC5=O)n2)cc(CN2CC(F)(F)C2)c1F.
What is the InChIKey of N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The InChIKey is CTLCQFGCTSOLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2S/c1-2-19(36)34-16-8-13(7-14(21(16)27)10-35-11-26(28,29)12-35)17-9-32-22-15(33-17)3-4-18-20(22)23-24(38-18)25(37)31-6-5-30-23/h2-4,7-9,30H,1,5-6,10-12H2,(H,31,37)(H,34,36).
What are the key properties of N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide has a molecular weight of 538.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluoro-5-(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 170969663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).