4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

C31H30F3N9O5S2 — CID 171731011

IUPAC4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sccc43)n12
InChIInChI=1S/C31H30F3N9O5S2/c1-3-18-14-42(30(45)38-16-31(32,33)34)15-20(18)22-12-36-24-13-37-27-21(43(22)24)7-10-41(27)17-48-26-19-8-11-49-29(19)50(46,47)40(2)25(26)28(44)39-23-6-4-5-9-35-23/h4-13,18,20H,3,14-17H2,1-2H3,(H,38,45)(H,35,39,44)/t18-,20+/m1/s1
InChIKeyUQDHNCZJXMZMTR-QUCCMNQESA-N
MW729.77 g/mol
LogP4.45
Rot. Bonds8

About 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (PubChem CID 171731011) has the molecular formula C31H30F3N9O5S2 and a molecular weight of 729.77 g/mol. Its IUPAC name is 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.

Molecular Properties

Compound Name4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
PubChem CID171731011
Molecular FormulaC31H30F3N9O5S2
Molecular Weight729.77 g/mol
Exact Mass729.18
IUPAC Name4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sccc43)n12
InChIInChI=1S/C31H30F3N9O5S2/c1-3-18-14-42(30(45)38-16-31(32,33)34)15-20(18)22-12-36-24-13-37-27-21(43(22)24)7-10-41(27)17-48-26-19-8-11-49-29(19)50(46,47)40(2)25(26)28(44)39-23-6-4-5-9-35-23/h4-13,18,20H,3,14-17H2,1-2H3,(H,38,45)(H,35,39,44)/t18-,20+/m1/s1
InChIKeyUQDHNCZJXMZMTR-QUCCMNQESA-N
XLogP4.45
TPSA156.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.77
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The IUPAC name of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (CID 171731011) is 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.
What is the SMILES notation for 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The canonical SMILES for 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sccc43)n12.
What is the InChIKey of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The InChIKey is UQDHNCZJXMZMTR-QUCCMNQESA-N. The full InChI is InChI=1S/C31H30F3N9O5S2/c1-3-18-14-42(30(45)38-16-31(32,33)34)15-20(18)22-12-36-24-13-37-27-21(43(22)24)7-10-41(27)17-48-26-19-8-11-49-29(19)50(46,47)40(2)25(26)28(44)39-23-6-4-5-9-35-23/h4-13,18,20H,3,14-17H2,1-2H3,(H,38,45)(H,35,39,44)/t18-,20+/m1/s1.
What are the key properties of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide has a molecular weight of 729.77 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is sourced from PubChem (CID 171731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).