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

C30H24F2N4O3 — CID 72705079

IUPAC2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1F
InChIInChI=1S/C30H24F2N4O3/c1-39-28-9-7-19(15-25(28)32)18-6-8-23(24(31)14-18)29(37)36-27(30(38)35-21-10-12-33-13-11-21)16-20-17-34-26-5-3-2-4-22(20)26/h2-15,17,27,34H,16H2,1H3,(H,36,37)(H,33,35,38)/t27-/m0/s1
InChIKeyPCLXHWXZKLLONS-MHZLTWQESA-N
MW526.54 g/mol
LogP5.50
Rot. Bonds8

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

2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705079) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-fluoro-4-(3-fluoro-4-methoxyphenyl)-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-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID72705079
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1F
InChIInChI=1S/C30H24F2N4O3/c1-39-28-9-7-19(15-25(28)32)18-6-8-23(24(31)14-18)29(37)36-27(30(38)35-21-10-12-33-13-11-21)16-20-17-34-26-5-3-2-4-22(20)26/h2-15,17,27,34H,16H2,1H3,(H,36,37)(H,33,35,38)/t27-/m0/s1
InChIKeyPCLXHWXZKLLONS-MHZLTWQESA-N
XLogP5.50
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.50
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-methoxyphenyl)-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-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705079) is 2-fluoro-4-(3-fluoro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is COc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is PCLXHWXZKLLONS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H24F2N4O3/c1-39-28-9-7-19(15-25(28)32)18-6-8-23(24(31)14-18)29(37)36-27(30(38)35-21-10-12-33-13-11-21)16-20-17-34-26-5-3-2-4-22(20)26/h2-15,17,27,34H,16H2,1H3,(H,36,37)(H,33,35,38)/t27-/m0/s1.
What are the key properties of 2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 5.50, 8 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-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).