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

C26H21ClF2N6O2 — CID 118727598

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIInChI=1S/C26H21ClF2N6O2/c1-37-15-11-17(28)21(18(29)12-15)26(36)31-20(9-13-5-3-2-4-6-13)25-32-22(23(27)33-25)14-7-8-16-19(10-14)34-35-24(16)30/h2-8,10-12,20H,9H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t20-/m0/s1
InChIKeyHNWLIQJSOKYYOW-FQEVSTJZSA-N
MW522.94 g/mol
LogP5.19
Rot. Bonds7

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide (PubChem CID 118727598) has the molecular formula C26H21ClF2N6O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide
PubChem CID118727598
Molecular FormulaC26H21ClF2N6O2
Molecular Weight522.94 g/mol
Exact Mass522.14
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIInChI=1S/C26H21ClF2N6O2/c1-37-15-11-17(28)21(18(29)12-15)26(36)31-20(9-13-5-3-2-4-6-13)25-32-22(23(27)33-25)14-7-8-16-19(10-14)34-35-24(16)30/h2-8,10-12,20H,9H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t20-/m0/s1
InChIKeyHNWLIQJSOKYYOW-FQEVSTJZSA-N
XLogP5.19
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 55.19
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]-2,6-difluoro-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide (CID 118727598) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-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]-2,6-difluoro-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide is COc1cc(F)c(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]-2,6-difluoro-4-methoxybenzamide?
The InChIKey is HNWLIQJSOKYYOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21ClF2N6O2/c1-37-15-11-17(28)21(18(29)12-15)26(36)31-20(9-13-5-3-2-4-6-13)25-32-22(23(27)33-25)14-7-8-16-19(10-14)34-35-24(16)30/h2-8,10-12,20H,9H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/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]-2,6-difluoro-4-methoxybenzamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2,6-difluoro-4-methoxybenzamide has a molecular weight of 522.94 g/mol, XLogP of 5.19, 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]-2,6-difluoro-4-methoxybenzamide is sourced from PubChem (CID 118727598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).