N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C24H19F3N6O2S — CID 69310956

IUPACN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C24H19F3N6O2S/c1-13(31-21(34)16-6-7-18(28-9-16)35-11-24(25,26)27)14-4-3-5-15(8-14)22-32-19-20-17(30-12-33(20)2)10-29-23(19)36-22/h3-10,12-13H,11H2,1-2H3,(H,31,34)/t13-/m0/s1
InChIKeyGLWSZKXXFMYKBY-ZDUSSCGKSA-N
MW512.52 g/mol
LogP5.07
Rot. Bonds6

About N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 69310956) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID69310956
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC NameN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C24H19F3N6O2S/c1-13(31-21(34)16-6-7-18(28-9-16)35-11-24(25,26)27)14-4-3-5-15(8-14)22-32-19-20-17(30-12-33(20)2)10-29-23(19)36-22/h3-10,12-13H,11H2,1-2H3,(H,31,34)/t13-/m0/s1
InChIKeyGLWSZKXXFMYKBY-ZDUSSCGKSA-N
XLogP5.07
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 69310956) is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is C[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1.
What is the InChIKey of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is GLWSZKXXFMYKBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-13(31-21(34)16-6-7-18(28-9-16)35-11-24(25,26)27)14-4-3-5-15(8-14)22-32-19-20-17(30-12-33(20)2)10-29-23(19)36-22/h3-10,12-13H,11H2,1-2H3,(H,31,34)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 69310956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).