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

C26H22ClFN6O2 — CID 118727597

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIInChI=1S/C26H22ClFN6O2/c1-36-16-8-10-17(19(28)13-16)26(35)30-21(11-14-5-3-2-4-6-14)25-31-22(23(27)32-25)15-7-9-18-20(12-15)33-34-24(18)29/h2-10,12-13,21H,11H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/m0/s1
InChIKeyBGOZTPSCMYPTTF-NRFANRHFSA-N
MW504.95 g/mol
LogP5.05
Rot. Bonds7

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methoxybenzamide (PubChem CID 118727597) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 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-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methoxybenzamide
PubChem CID118727597
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIInChI=1S/C26H22ClFN6O2/c1-36-16-8-10-17(19(28)13-16)26(35)30-21(11-14-5-3-2-4-6-14)25-31-22(23(27)32-25)15-7-9-18-20(12-15)33-34-24(18)29/h2-10,12-13,21H,11H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/m0/s1
InChIKeyBGOZTPSCMYPTTF-NRFANRHFSA-N
XLogP5.05
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-methoxybenzamide?
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-methoxybenzamide (CID 118727597) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methoxybenzamide.
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-methoxybenzamide?
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-methoxybenzamide is COc1ccc(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-methoxybenzamide?
The InChIKey is BGOZTPSCMYPTTF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-36-16-8-10-17(19(28)13-16)26(35)30-21(11-14-5-3-2-4-6-14)25-31-22(23(27)32-25)15-7-9-18-20(12-15)33-34-24(18)29/h2-10,12-13,21H,11H2,1H3,(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-methoxybenzamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-4-methoxybenzamide has a molecular weight of 504.95 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 118727597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).