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

C31H26F2N4O3 — CID 71186965

IUPAC4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C31H26F2N4O3/c1-34-31(40)20-6-4-19(5-7-20)25-3-2-10-35-30(25)28(13-18-11-22(32)15-23(33)12-18)37-29(39)14-21-17-36-27-9-8-24(38)16-26(21)27/h2-12,15-17,28,36,38H,13-14H2,1H3,(H,34,40)(H,37,39)/t28-/m0/s1
InChIKeyFMRHGNUIBJTQHV-NDEPHWFRSA-N
MW540.57 g/mol
LogP5.22
Rot. Bonds8

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

4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 71186965) has the molecular formula C31H26F2N4O3 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID71186965
Molecular FormulaC31H26F2N4O3
Molecular Weight540.57 g/mol
Exact Mass540.20
IUPAC Name4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C31H26F2N4O3/c1-34-31(40)20-6-4-19(5-7-20)25-3-2-10-35-30(25)28(13-18-11-22(32)15-23(33)12-18)37-29(39)14-21-17-36-27-9-8-24(38)16-26(21)27/h2-12,15-17,28,36,38H,13-14H2,1H3,(H,34,40)(H,37,39)/t28-/m0/s1
InChIKeyFMRHGNUIBJTQHV-NDEPHWFRSA-N
XLogP5.22
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 71186965) is 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1.
What is the InChIKey of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is FMRHGNUIBJTQHV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26F2N4O3/c1-34-31(40)20-6-4-19(5-7-20)25-3-2-10-35-30(25)28(13-18-11-22(32)15-23(33)12-18)37-29(39)14-21-17-36-27-9-8-24(38)16-26(21)27/h2-12,15-17,28,36,38H,13-14H2,1H3,(H,34,40)(H,37,39)/t28-/m0/s1.
What are the key properties of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 540.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 71186965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).