2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

C25H23F3N4O4 — CID 72944991

IUPAC2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4[C@H]3CC(=O)O)c2)cn1
InChIInChI=1S/C25H23F3N4O4/c1-15-5-6-18(14-30-15)36-17-4-2-3-16(11-17)12-22(33)32-10-9-29-24-19(20(32)13-23(34)35)7-8-21(31-24)25(26,27)28/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,29,31)(H,34,35)/t20-/m1/s1
InChIKeyPPSMYAUEJRADFE-HXUWFJFHSA-N
MW500.48 g/mol
LogP4.61
Rot. Bonds6

About 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (PubChem CID 72944991) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
PubChem CID72944991
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4[C@H]3CC(=O)O)c2)cn1
InChIInChI=1S/C25H23F3N4O4/c1-15-5-6-18(14-30-15)36-17-4-2-3-16(11-17)12-22(33)32-10-9-29-24-19(20(32)13-23(34)35)7-8-21(31-24)25(26,27)28/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,29,31)(H,34,35)/t20-/m1/s1
InChIKeyPPSMYAUEJRADFE-HXUWFJFHSA-N
XLogP4.61
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (CID 72944991) is 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4[C@H]3CC(=O)O)c2)cn1.
What is the InChIKey of 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The InChIKey is PPSMYAUEJRADFE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15-5-6-18(14-30-15)36-17-4-2-3-16(11-17)12-22(33)32-10-9-29-24-19(20(32)13-23(34)35)7-8-21(31-24)25(26,27)28/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,29,31)(H,34,35)/t20-/m1/s1.
What are the key properties of 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid has a molecular weight of 500.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[2-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is sourced from PubChem (CID 72944991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).