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

C29H22F2N4O3 — CID 72705271

IUPAC2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-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(O)c(F)c2)cc1F
InChIInChI=1S/C29H22F2N4O3/c30-23-13-17(18-6-8-27(36)24(31)14-18)5-7-22(23)28(37)35-26(29(38)34-20-9-11-32-12-10-20)15-19-16-33-25-4-2-1-3-21(19)25/h1-14,16,26,33,36H,15H2,(H,35,37)(H,32,34,38)/t26-/m0/s1
InChIKeyXIOYGMZYXAZGAH-SANMLTNESA-N
MW512.52 g/mol
LogP5.19
Rot. Bonds7

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

2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705271) has the molecular formula C29H22F2N4O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-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-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID72705271
Molecular FormulaC29H22F2N4O3
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-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(O)c(F)c2)cc1F
InChIInChI=1S/C29H22F2N4O3/c30-23-13-17(18-6-8-27(36)24(31)14-18)5-7-22(23)28(37)35-26(29(38)34-20-9-11-32-12-10-20)15-19-16-33-25-4-2-1-3-21(19)25/h1-14,16,26,33,36H,15H2,(H,35,37)(H,32,34,38)/t26-/m0/s1
InChIKeyXIOYGMZYXAZGAH-SANMLTNESA-N
XLogP5.19
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-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-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705271) is 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is XIOYGMZYXAZGAH-SANMLTNESA-N. The full InChI is InChI=1S/C29H22F2N4O3/c30-23-13-17(18-6-8-27(36)24(31)14-18)5-7-22(23)28(37)35-26(29(38)34-20-9-11-32-12-10-20)15-19-16-33-25-4-2-1-3-21(19)25/h1-14,16,26,33,36H,15H2,(H,35,37)(H,32,34,38)/t26-/m0/s1.
What are the key properties of 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 512.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).