N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C23H27F3N6O5S — CID 155143921

IUPACN-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCc1cnc(C(OC(C)C)C(C)S(=O)(=O)Nc2nnc3n2[C@H](CO)COc2ccc(C(F)(F)F)cc2-3)nc1
InChIInChI=1S/C23H27F3N6O5S/c1-12(2)37-19(20-27-8-13(3)9-28-20)14(4)38(34,35)31-22-30-29-21-17-7-15(23(24,25)26)5-6-18(17)36-11-16(10-33)32(21)22/h5-9,12,14,16,19,33H,10-11H2,1-4H3,(H,30,31)/t14?,16-,19?/m1/s1
InChIKeyWOGGRCFSBDWYKE-NLGTXKQRSA-N
MW556.57 g/mol
LogP3.28
Rot. Bonds8

About N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155143921) has the molecular formula C23H27F3N6O5S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID155143921
Molecular FormulaC23H27F3N6O5S
Molecular Weight556.57 g/mol
Exact Mass556.17
IUPAC NameN-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCc1cnc(C(OC(C)C)C(C)S(=O)(=O)Nc2nnc3n2[C@H](CO)COc2ccc(C(F)(F)F)cc2-3)nc1
InChIInChI=1S/C23H27F3N6O5S/c1-12(2)37-19(20-27-8-13(3)9-28-20)14(4)38(34,35)31-22-30-29-21-17-7-15(23(24,25)26)5-6-18(17)36-11-16(10-33)32(21)22/h5-9,12,14,16,19,33H,10-11H2,1-4H3,(H,30,31)/t14?,16-,19?/m1/s1
InChIKeyWOGGRCFSBDWYKE-NLGTXKQRSA-N
XLogP3.28
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 155143921) is N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is Cc1cnc(C(OC(C)C)C(C)S(=O)(=O)Nc2nnc3n2[C@H](CO)COc2ccc(C(F)(F)F)cc2-3)nc1.
What is the InChIKey of N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is WOGGRCFSBDWYKE-NLGTXKQRSA-N. The full InChI is InChI=1S/C23H27F3N6O5S/c1-12(2)37-19(20-27-8-13(3)9-28-20)14(4)38(34,35)31-22-30-29-21-17-7-15(23(24,25)26)5-6-18(17)36-11-16(10-33)32(21)22/h5-9,12,14,16,19,33H,10-11H2,1-4H3,(H,30,31)/t14?,16-,19?/m1/s1.
What are the key properties of N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 556.57 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 155143921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).