(2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide

C22H21F3N4O4 — CID 138584993

IUPAC(2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
InChIKeyOPJAHFPWRJDNDC-HNNXBMFYSA-N
MW462.43 g/mol
LogP3.68
Rot. Bonds6

About (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 138584993) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID138584993
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name(2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
InChIKeyOPJAHFPWRJDNDC-HNNXBMFYSA-N
XLogP3.68
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

JAK inhibitor 20a
CID 137321155
JAK inhibitor 17b
CID 137321156
9-Cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585023
3-[(3R)-3-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 138585027
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 24769779
9-Cyclohexyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585033
1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile
CID 138585069
Methyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)acetate
CID 138585070
(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 138585074
4,5-Dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 138584993) is (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide is CC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21.
What is the InChIKey of (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OPJAHFPWRJDNDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1.
What are the key properties of (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 462.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 138584993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).