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

C26H22ClFN6O — CID 118727596

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIInChI=1S/C26H22ClFN6O/c1-14-7-9-17(19(28)11-14)26(35)30-21(12-15-5-3-2-4-6-15)25-31-22(23(27)32-25)16-8-10-18-20(13-16)33-34-24(18)29/h2-11,13,21H,12H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/m0/s1
InChIKeyNVCGCCVEGKNTRF-NRFANRHFSA-N
MW488.95 g/mol
LogP5.35
Rot. Bonds6

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide (PubChem CID 118727596) has the molecular formula C26H22ClFN6O and a molecular weight of 488.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide
PubChem CID118727596
Molecular FormulaC26H22ClFN6O
Molecular Weight488.95 g/mol
Exact Mass488.15
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIInChI=1S/C26H22ClFN6O/c1-14-7-9-17(19(28)11-14)26(35)30-21(12-15-5-3-2-4-6-15)25-31-22(23(27)32-25)16-8-10-18-20(13-16)33-34-24(18)29/h2-11,13,21H,12H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/m0/s1
InChIKeyNVCGCCVEGKNTRF-NRFANRHFSA-N
XLogP5.35
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide (CID 118727596) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide?
The InChIKey is NVCGCCVEGKNTRF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22ClFN6O/c1-14-7-9-17(19(28)11-14)26(35)30-21(12-15-5-3-2-4-6-15)25-31-22(23(27)32-25)16-8-10-18-20(13-16)33-34-24(18)29/h2-11,13,21H,12H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide has a molecular weight of 488.95 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 118727596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).