N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide

C42H40F4N6O4S — CID 142511839

IUPACN-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide
SMILESCC1=CC=C2N(C(=O)c3ccc(NC(=O)c4ccc(C)nc4N4CC5(CCOCC5)C4)cc3)CCc3cc(C(=O)Nc4c(F)cccc4C(F)(F)F)sc3C2(C)N1
InChIInChI=1S/C42H40F4N6O4S/c1-24-7-13-29(36(47-24)51-22-41(23-51)16-19-56-20-17-41)37(53)48-28-11-9-26(10-12-28)39(55)52-18-15-27-21-32(57-35(27)40(3)33(52)14-8-25(2)50-40)38(54)49-34-30(42(44,45)46)5-4-6-31(34)43/h4-14,21,50H,15-20,22-23H2,1-3H3,(H,48,53)(H,49,54)
InChIKeyMYWAQVPLRYQDKU-UHFFFAOYSA-N
MW800.88 g/mol
LogP8.04
Rot. Bonds6

About N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide

N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide (PubChem CID 142511839) has the molecular formula C42H40F4N6O4S and a molecular weight of 800.88 g/mol. Its IUPAC name is N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide
PubChem CID142511839
Molecular FormulaC42H40F4N6O4S
Molecular Weight800.88 g/mol
Exact Mass800.28
IUPAC NameN-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide
SMILESCC1=CC=C2N(C(=O)c3ccc(NC(=O)c4ccc(C)nc4N4CC5(CCOCC5)C4)cc3)CCc3cc(C(=O)Nc4c(F)cccc4C(F)(F)F)sc3C2(C)N1
InChIInChI=1S/C42H40F4N6O4S/c1-24-7-13-29(36(47-24)51-22-41(23-51)16-19-56-20-17-41)37(53)48-28-11-9-26(10-12-28)39(55)52-18-15-27-21-32(57-35(27)40(3)33(52)14-8-25(2)50-40)38(54)49-34-30(42(44,45)46)5-4-6-31(34)43/h4-14,21,50H,15-20,22-23H2,1-3H3,(H,48,53)(H,49,54)
InChIKeyMYWAQVPLRYQDKU-UHFFFAOYSA-N
XLogP8.04
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide?
The IUPAC name of N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide (CID 142511839) is N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide?
The canonical SMILES for N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide is CC1=CC=C2N(C(=O)c3ccc(NC(=O)c4ccc(C)nc4N4CC5(CCOCC5)C4)cc3)CCc3cc(C(=O)Nc4c(F)cccc4C(F)(F)F)sc3C2(C)N1.
What is the InChIKey of N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide?
The InChIKey is MYWAQVPLRYQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F4N6O4S/c1-24-7-13-29(36(47-24)51-22-41(23-51)16-19-56-20-17-41)37(53)48-28-11-9-26(10-12-28)39(55)52-18-15-27-21-32(57-35(27)40(3)33(52)14-8-25(2)50-40)38(54)49-34-30(42(44,45)46)5-4-6-31(34)43/h4-14,21,50H,15-20,22-23H2,1-3H3,(H,48,53)(H,49,54).
What are the key properties of N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide?
N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide has a molecular weight of 800.88 g/mol, XLogP of 8.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-(trifluoromethyl)phenyl]-1,13-dimethyl-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4,10,12-tetraene-4-carboxamide is sourced from PubChem (CID 142511839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).