4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C31H23ClFN5O5 — CID 86295308

IUPAC4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C31H23ClFN5O5/c32-24-6-2-5-23(27(24)33)25-13-26(43-37-25)30(40)38-12-11-21-20(18-14-34-16-35-15-18)3-1-4-22(21)28(38)29(39)36-19-9-7-17(8-10-19)31(41)42/h1-10,14-16,26,28H,11-13H2,(H,36,39)(H,41,42)/t26-,28+/m1/s1
InChIKeyDZCHJSRSEJTLGM-IAPPQJPRSA-N
MW600.01 g/mol
LogP4.89
Rot. Bonds6

About 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295308) has the molecular formula C31H23ClFN5O5 and a molecular weight of 600.01 g/mol. Its IUPAC name is 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295308
Molecular FormulaC31H23ClFN5O5
Molecular Weight600.01 g/mol
Exact Mass599.14
IUPAC Name4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C31H23ClFN5O5/c32-24-6-2-5-23(27(24)33)25-13-26(43-37-25)30(40)38-12-11-21-20(18-14-34-16-35-15-18)3-1-4-22(21)28(38)29(39)36-19-9-7-17(8-10-19)31(41)42/h1-10,14-16,26,28H,11-13H2,(H,36,39)(H,41,42)/t26-,28+/m1/s1
InChIKeyDZCHJSRSEJTLGM-IAPPQJPRSA-N
XLogP4.89
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.01
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295308) is 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is DZCHJSRSEJTLGM-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H23ClFN5O5/c32-24-6-2-5-23(27(24)33)25-13-26(43-37-25)30(40)38-12-11-21-20(18-14-34-16-35-15-18)3-1-4-22(21)28(38)29(39)36-19-9-7-17(8-10-19)31(41)42/h1-10,14-16,26,28H,11-13H2,(H,36,39)(H,41,42)/t26-,28+/m1/s1.
What are the key properties of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 600.01 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).