3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide

C29H23F2N5O3 — CID 71186874

IUPAC3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C29H23F2N5O3/c30-20-6-16(7-21(31)11-20)8-26(36-27(38)10-19-13-34-25-5-4-22(37)12-23(19)25)28-24(14-33-15-35-28)17-2-1-3-18(9-17)29(32)39/h1-7,9,11-15,26,34,37H,8,10H2,(H2,32,39)(H,36,38)/t26-/m0/s1
InChIKeyRILHPHLYFGFAFH-SANMLTNESA-N
MW527.53 g/mol
LogP4.35
Rot. Bonds8

About 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide

3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide (PubChem CID 71186874) has the molecular formula C29H23F2N5O3 and a molecular weight of 527.53 g/mol. Its IUPAC name is 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide
PubChem CID71186874
Molecular FormulaC29H23F2N5O3
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C29H23F2N5O3/c30-20-6-16(7-21(31)11-20)8-26(36-27(38)10-19-13-34-25-5-4-22(37)12-23(19)25)28-24(14-33-15-35-28)17-2-1-3-18(9-17)29(32)39/h1-7,9,11-15,26,34,37H,8,10H2,(H2,32,39)(H,36,38)/t26-/m0/s1
InChIKeyRILHPHLYFGFAFH-SANMLTNESA-N
XLogP4.35
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186941
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186703
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185371
N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 78035792
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 123747115
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 71186908
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186797
4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
CID 71187007
N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 78035788
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 118357818
N-[1-(3-bromo-2-pyridinyl)-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 148787953
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204486

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide (CID 71186874) is 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1.
What is the InChIKey of 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide?
The InChIKey is RILHPHLYFGFAFH-SANMLTNESA-N. The full InChI is InChI=1S/C29H23F2N5O3/c30-20-6-16(7-21(31)11-20)8-26(36-27(38)10-19-13-34-25-5-4-22(37)12-23(19)25)28-24(14-33-15-35-28)17-2-1-3-18(9-17)29(32)39/h1-7,9,11-15,26,34,37H,8,10H2,(H2,32,39)(H,36,38)/t26-/m0/s1.
What are the key properties of 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide?
3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide has a molecular weight of 527.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 71186874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).