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

C29H22ClFN4O2 — CID 72705075

IUPAC4-(4-chlorophenyl)-2-fluoro-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(Cl)cc2)cc1F
InChIInChI=1S/C29H22ClFN4O2/c30-21-8-5-18(6-9-21)19-7-10-24(25(31)15-19)28(36)35-27(29(37)34-22-11-13-32-14-12-22)16-20-17-33-26-4-2-1-3-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1
InChIKeyBZMHLXYJYSXKDL-MHZLTWQESA-N
MW512.97 g/mol
LogP6.00
Rot. Bonds7

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

4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705075) has the molecular formula C29H22ClFN4O2 and a molecular weight of 512.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID72705075
Molecular FormulaC29H22ClFN4O2
Molecular Weight512.97 g/mol
Exact Mass512.14
IUPAC Name4-(4-chlorophenyl)-2-fluoro-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(Cl)cc2)cc1F
InChIInChI=1S/C29H22ClFN4O2/c30-21-8-5-18(6-9-21)19-7-10-24(25(31)15-19)28(36)35-27(29(37)34-22-11-13-32-14-12-22)16-20-17-33-26-4-2-1-3-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1
InChIKeyBZMHLXYJYSXKDL-MHZLTWQESA-N
XLogP6.00
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705075) is 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-2-fluoro-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(Cl)cc2)cc1F.
What is the InChIKey of 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is BZMHLXYJYSXKDL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H22ClFN4O2/c30-21-8-5-18(6-9-21)19-7-10-24(25(31)15-19)28(36)35-27(29(37)34-22-11-13-32-14-12-22)16-20-17-33-26-4-2-1-3-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 512.97 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).