N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide

C25H26F5N5O3S — CID 176945440

IUPACN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ncc([C@@H]2CC(C)(C)c3c2cnc2cc(F)nn32)cc1F)C(F)(F)F
InChIInChI=1S/C25H26F5N5O3S/c1-24(2)10-15(16-12-31-19-9-18(27)33-35(19)21(16)24)14-8-17(26)20(32-11-14)22(25(28,29)30)34(3)23(36)13-4-6-39(37,38)7-5-13/h8-9,11-13,15,22H,4-7,10H2,1-3H3/t15-,22-/m0/s1
InChIKeyDXIRPOCEEWMEAU-NYHFZMIOSA-N
MW571.57 g/mol
LogP4.10
Rot. Bonds4

About N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide

N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide (PubChem CID 176945440) has the molecular formula C25H26F5N5O3S and a molecular weight of 571.57 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide
PubChem CID176945440
Molecular FormulaC25H26F5N5O3S
Molecular Weight571.57 g/mol
Exact Mass571.17
IUPAC NameN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ncc([C@@H]2CC(C)(C)c3c2cnc2cc(F)nn32)cc1F)C(F)(F)F
InChIInChI=1S/C25H26F5N5O3S/c1-24(2)10-15(16-12-31-19-9-18(27)33-35(19)21(16)24)14-8-17(26)20(32-11-14)22(25(28,29)30)34(3)23(36)13-4-6-39(37,38)7-5-13/h8-9,11-13,15,22H,4-7,10H2,1-3H3/t15-,22-/m0/s1
InChIKeyDXIRPOCEEWMEAU-NYHFZMIOSA-N
XLogP4.10
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide with MolForge

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Related Compounds

N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[3-fluoro-4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]thiane-4-carboxamide
CID 176945424
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[(3R,5R)-11-fluoro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]ethyl]thiane-4-carboxamide
CID 176945561
N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide
CID 176945520
N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 175681827
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625023
N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331422
N-[1-[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331318
(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
CID 170741353
N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252576
N-[(1S)-1-[5-[(5-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331641
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide
CID 170331262

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide?
The IUPAC name of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide (CID 176945440) is N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide.
What is the SMILES notation for N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide?
The canonical SMILES for N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ncc([C@@H]2CC(C)(C)c3c2cnc2cc(F)nn32)cc1F)C(F)(F)F.
What is the InChIKey of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide?
The InChIKey is DXIRPOCEEWMEAU-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H26F5N5O3S/c1-24(2)10-15(16-12-31-19-9-18(27)33-35(19)21(16)24)14-8-17(26)20(32-11-14)22(25(28,29)30)34(3)23(36)13-4-6-39(37,38)7-5-13/h8-9,11-13,15,22H,4-7,10H2,1-3H3/t15-,22-/m0/s1.
What are the key properties of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide?
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide has a molecular weight of 571.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[3-fluoro-5-[(5S)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-pyridinyl]ethyl]thiane-4-carboxamide is sourced from PubChem (CID 176945440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).