N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide

C28H22F6N4O6S — CID 87284986

IUPACN-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
SMILESCc1cc(CS(=O)(=O)NC(=O)Cc2ccccn2)ccc1C1NC(OC(F)(F)F)C2=C1C(=O)C(OC(F)(F)F)c1cccnc12
InChIInChI=1S/C28H22F6N4O6S/c1-14-11-15(13-45(41,42)38-19(39)12-16-5-2-3-9-35-16)7-8-17(14)23-20-21(26(37-23)44-28(32,33)34)22-18(6-4-10-36-22)25(24(20)40)43-27(29,30)31/h2-11,23,25-26,37H,12-13H2,1H3,(H,38,39)
InChIKeyGYPDDHVETUKEOD-UHFFFAOYSA-N
MW656.56 g/mol
LogP4.09
Rot. Bonds8

About N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide

N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide (PubChem CID 87284986) has the molecular formula C28H22F6N4O6S and a molecular weight of 656.56 g/mol. Its IUPAC name is N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
PubChem CID87284986
Molecular FormulaC28H22F6N4O6S
Molecular Weight656.56 g/mol
Exact Mass656.12
IUPAC NameN-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
SMILESCc1cc(CS(=O)(=O)NC(=O)Cc2ccccn2)ccc1C1NC(OC(F)(F)F)C2=C1C(=O)C(OC(F)(F)F)c1cccnc12
InChIInChI=1S/C28H22F6N4O6S/c1-14-11-15(13-45(41,42)38-19(39)12-16-5-2-3-9-35-16)7-8-17(14)23-20-21(26(37-23)44-28(32,33)34)22-18(6-4-10-36-22)25(24(20)40)43-27(29,30)31/h2-11,23,25-26,37H,12-13H2,1H3,(H,38,39)
InChIKeyGYPDDHVETUKEOD-UHFFFAOYSA-N
XLogP4.09
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide (CID 87284986) is N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide is Cc1cc(CS(=O)(=O)NC(=O)Cc2ccccn2)ccc1C1NC(OC(F)(F)F)C2=C1C(=O)C(OC(F)(F)F)c1cccnc12.
What is the InChIKey of N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?
The InChIKey is GYPDDHVETUKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N4O6S/c1-14-11-15(13-45(41,42)38-19(39)12-16-5-2-3-9-35-16)7-8-17(14)23-20-21(26(37-23)44-28(32,33)34)22-18(6-4-10-36-22)25(24(20)40)43-27(29,30)31/h2-11,23,25-26,37H,12-13H2,1H3,(H,38,39).
What are the key properties of N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?
N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide has a molecular weight of 656.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-[6-oxo-5,9-bis(trifluoromethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 87284986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).