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

C27H27FN6O2 — CID 72705463

IUPAC2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C27H27FN6O2/c28-23-16-20(34-13-11-30-12-14-34)5-6-22(23)26(35)33-25(27(36)32-19-7-9-29-10-8-19)15-18-17-31-24-4-2-1-3-21(18)24/h1-10,16-17,25,30-31H,11-15H2,(H,33,35)(H,29,32,36)/t25-/m0/s1
InChIKeyRKZRPSWAPRWMOL-VWLOTQADSA-N
MW486.55 g/mol
LogP3.09
Rot. Bonds7

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

2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 72705463) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide
PubChem CID72705463
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C27H27FN6O2/c28-23-16-20(34-13-11-30-12-14-34)5-6-22(23)26(35)33-25(27(36)32-19-7-9-29-10-8-19)15-18-17-31-24-4-2-1-3-21(18)24/h1-10,16-17,25,30-31H,11-15H2,(H,33,35)(H,29,32,36)/t25-/m0/s1
InChIKeyRKZRPSWAPRWMOL-VWLOTQADSA-N
XLogP3.09
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705637
2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
CID 73386637
2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-(2-phenylethynyl)benzamide
CID 72705273
4-(3-cyanophenyl)-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705269
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-4-carboxamide
CID 72703478
4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675379
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 110286567
2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
CID 46520929
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 25352827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide (CID 72705463) is 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F.
What is the InChIKey of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide?
The InChIKey is RKZRPSWAPRWMOL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN6O2/c28-23-16-20(34-13-11-30-12-14-34)5-6-22(23)26(35)33-25(27(36)32-19-7-9-29-10-8-19)15-18-17-31-24-4-2-1-3-21(18)24/h1-10,16-17,25,30-31H,11-15H2,(H,33,35)(H,29,32,36)/t25-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide?
2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 486.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 72705463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).