2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C36H28F2N4O3 — CID 72705270

IUPAC2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F
InChIInChI=1S/C36H28F2N4O3/c37-30-18-24(25-11-13-34(31(38)19-25)45-22-23-6-2-1-3-7-23)10-12-29(30)35(43)42-33(36(44)41-27-14-16-39-17-15-27)20-26-21-40-32-9-5-4-8-28(26)32/h1-19,21,33,40H,20,22H2,(H,42,43)(H,39,41,44)/t33-/m0/s1
InChIKeyZXIQCJFJLNVIMZ-XIFFEERXSA-N
MW602.64 g/mol
LogP7.07
Rot. Bonds10

About 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705270) has the molecular formula C36H28F2N4O3 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID72705270
Molecular FormulaC36H28F2N4O3
Molecular Weight602.64 g/mol
Exact Mass602.21
IUPAC Name2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F
InChIInChI=1S/C36H28F2N4O3/c37-30-18-24(25-11-13-34(31(38)19-25)45-22-23-6-2-1-3-7-23)10-12-29(30)35(43)42-33(36(44)41-27-14-16-39-17-15-27)20-26-21-40-32-9-5-4-8-28(26)32/h1-19,21,33,40H,20,22H2,(H,42,43)(H,39,41,44)/t33-/m0/s1
InChIKeyZXIQCJFJLNVIMZ-XIFFEERXSA-N
XLogP7.07
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705270) is 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is ZXIQCJFJLNVIMZ-XIFFEERXSA-N. The full InChI is InChI=1S/C36H28F2N4O3/c37-30-18-24(25-11-13-34(31(38)19-25)45-22-23-6-2-1-3-7-23)10-12-29(30)35(43)42-33(36(44)41-27-14-16-39-17-15-27)20-26-21-40-32-9-5-4-8-28(26)32/h1-19,21,33,40H,20,22H2,(H,42,43)(H,39,41,44)/t33-/m0/s1.
What are the key properties of 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 602.64 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).