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;hydrochloride

C34H33ClF2N6O2 — CID 72705636

IUPAC2-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;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C34H32F2N6O2.ClH/c35-25-7-5-23(6-8-25)22-41-15-17-42(18-16-41)27-9-10-29(30(36)20-27)33(43)40-32(34(44)39-26-11-13-37-14-12-26)19-24-21-38-31-4-2-1-3-28(24)31;/h1-14,20-21,32,38H,15-19,22H2,(H,40,43)(H,37,39,44);1H/t32-;/m0./s1
InChIKeyQNGZIANBAQQLOB-UCRKPPETSA-N
MW631.13 g/mol
LogP5.56
Rot. Bonds9

About 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;hydrochloride

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;hydrochloride (PubChem CID 72705636) has the molecular formula C34H33ClF2N6O2 and a molecular weight of 631.13 g/mol. Its IUPAC name is 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;hydrochloride.

Molecular Properties

Compound Name2-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;hydrochloride
PubChem CID72705636
Molecular FormulaC34H33ClF2N6O2
Molecular Weight631.13 g/mol
Exact Mass630.23
IUPAC Name2-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;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C34H32F2N6O2.ClH/c35-25-7-5-23(6-8-25)22-41-15-17-42(18-16-41)27-9-10-29(30(36)20-27)33(43)40-32(34(44)39-26-11-13-37-14-12-26)19-24-21-38-31-4-2-1-3-28(24)31;/h1-14,20-21,32,38H,15-19,22H2,(H,40,43)(H,37,39,44);1H/t32-;/m0./s1
InChIKeyQNGZIANBAQQLOB-UCRKPPETSA-N
XLogP5.56
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;hydrochloride?
The IUPAC name of 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;hydrochloride (CID 72705636) is 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;hydrochloride.
What is the SMILES notation for 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;hydrochloride?
The canonical SMILES for 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;hydrochloride is Cl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 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;hydrochloride?
The InChIKey is QNGZIANBAQQLOB-UCRKPPETSA-N. The full InChI is InChI=1S/C34H32F2N6O2.ClH/c35-25-7-5-23(6-8-25)22-41-15-17-42(18-16-41)27-9-10-29(30(36)20-27)33(43)40-32(34(44)39-26-11-13-37-14-12-26)19-24-21-38-31-4-2-1-3-28(24)31;/h1-14,20-21,32,38H,15-19,22H2,(H,40,43)(H,37,39,44);1H/t32-;/m0./s1.
What are the key properties of 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;hydrochloride?
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;hydrochloride has a molecular weight of 631.13 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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;hydrochloride is sourced from PubChem (CID 72705636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).