3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide

C26H22ClFN6O2 — CID 140531665

IUPAC3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(N)=O)c(F)c([C@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1
InChIInChI=1S/C26H22ClFN6O2/c1-36-15-11-17(21(28)19(12-15)25(30)35)18(9-13-5-3-2-4-6-13)26-31-22(23(27)32-26)14-7-8-16-20(10-14)33-34-24(16)29/h2-8,10-12,18H,9H2,1H3,(H2,30,35)(H,31,32)(H3,29,33,34)/t18-/m0/s1
InChIKeyDEMPWHRROBWNEW-SFHVURJKSA-N
MW504.95 g/mol
LogP4.81
Rot. Bonds7

About 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide

3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide (PubChem CID 140531665) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound Name3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide
PubChem CID140531665
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide
SMILESCOc1cc(C(N)=O)c(F)c([C@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1
InChIInChI=1S/C26H22ClFN6O2/c1-36-15-11-17(21(28)19(12-15)25(30)35)18(9-13-5-3-2-4-6-13)26-31-22(23(27)32-26)14-7-8-16-20(10-14)33-34-24(16)29/h2-8,10-12,18H,9H2,1H3,(H2,30,35)(H,31,32)(H3,29,33,34)/t18-/m0/s1
InChIKeyDEMPWHRROBWNEW-SFHVURJKSA-N
XLogP4.81
TPSA135.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide?
The IUPAC name of 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide (CID 140531665) is 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide.
What is the SMILES notation for 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide?
The canonical SMILES for 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide is COc1cc(C(N)=O)c(F)c([C@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1.
What is the InChIKey of 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide?
The InChIKey is DEMPWHRROBWNEW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-36-15-11-17(21(28)19(12-15)25(30)35)18(9-13-5-3-2-4-6-13)26-31-22(23(27)32-26)14-7-8-16-20(10-14)33-34-24(16)29/h2-8,10-12,18H,9H2,1H3,(H2,30,35)(H,31,32)(H3,29,33,34)/t18-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide?
3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide has a molecular weight of 504.95 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 140531665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).