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

C25H19Cl2FN6O — CID 118727599

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4cc(Cl)ccc4F)[nH]c3Cl)ccc12
InChIInChI=1S/C25H19Cl2FN6O/c26-15-7-9-18(28)17(12-15)25(35)30-20(10-13-4-2-1-3-5-13)24-31-21(22(27)32-24)14-6-8-16-19(11-14)33-34-23(16)29/h1-9,11-12,20H,10H2,(H,30,35)(H,31,32)(H3,29,33,34)/t20-/m0/s1
InChIKeyTYIWVGOPTSLNDT-FQEVSTJZSA-N
MW509.37 g/mol
LogP5.69
Rot. Bonds6

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide (PubChem CID 118727599) has the molecular formula C25H19Cl2FN6O and a molecular weight of 509.37 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide
PubChem CID118727599
Molecular FormulaC25H19Cl2FN6O
Molecular Weight509.37 g/mol
Exact Mass508.10
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4cc(Cl)ccc4F)[nH]c3Cl)ccc12
InChIInChI=1S/C25H19Cl2FN6O/c26-15-7-9-18(28)17(12-15)25(35)30-20(10-13-4-2-1-3-5-13)24-31-21(22(27)32-24)14-6-8-16-19(11-14)33-34-23(16)29/h1-9,11-12,20H,10H2,(H,30,35)(H,31,32)(H3,29,33,34)/t20-/m0/s1
InChIKeyTYIWVGOPTSLNDT-FQEVSTJZSA-N
XLogP5.69
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.37
LogP ≤ 55.69
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]-5-chloro-2-fluorobenzamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide (CID 118727599) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4cc(Cl)ccc4F)[nH]c3Cl)ccc12.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide?
The InChIKey is TYIWVGOPTSLNDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H19Cl2FN6O/c26-15-7-9-18(28)17(12-15)25(35)30-20(10-13-4-2-1-3-5-13)24-31-21(22(27)32-24)14-6-8-16-19(11-14)33-34-23(16)29/h1-9,11-12,20H,10H2,(H,30,35)(H,31,32)(H3,29,33,34)/t20-/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]-5-chloro-2-fluorobenzamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5-chloro-2-fluorobenzamide has a molecular weight of 509.37 g/mol, XLogP of 5.69, 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]-5-chloro-2-fluorobenzamide is sourced from PubChem (CID 118727599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).