1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea

C27H25Cl2N7O2 — CID 24765052

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea
SMILESCOc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C27H25Cl2N7O2/c1-38-22-10-8-18(28)12-17(22)14-31-27(37)32-21(11-15-5-3-2-4-6-15)26-33-23(24(29)34-26)16-7-9-19-20(13-16)35-36-25(19)30/h2-10,12-13,21H,11,14H2,1H3,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t21-/m0/s1
InChIKeyGGPJCMQUDHGKHP-NRFANRHFSA-N
MW550.45 g/mol
LogP5.63
Rot. Bonds8

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

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea (PubChem CID 24765052) has the molecular formula C27H25Cl2N7O2 and a molecular weight of 550.45 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea
PubChem CID24765052
Molecular FormulaC27H25Cl2N7O2
Molecular Weight550.45 g/mol
Exact Mass549.14
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea
SMILESCOc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C27H25Cl2N7O2/c1-38-22-10-8-18(28)12-17(22)14-31-27(37)32-21(11-15-5-3-2-4-6-15)26-33-23(24(29)34-26)16-7-9-19-20(13-16)35-36-25(19)30/h2-10,12-13,21H,11,14H2,1H3,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t21-/m0/s1
InChIKeyGGPJCMQUDHGKHP-NRFANRHFSA-N
XLogP5.63
TPSA133.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea (CID 24765052) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea is COc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1.
What is the InChIKey of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea?
The InChIKey is GGPJCMQUDHGKHP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25Cl2N7O2/c1-38-22-10-8-18(28)12-17(22)14-31-27(37)32-21(11-15-5-3-2-4-6-15)26-33-23(24(29)34-26)16-7-9-19-20(13-16)35-36-25(19)30/h2-10,12-13,21H,11,14H2,1H3,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea?
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea has a molecular weight of 550.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methoxyphenyl)methyl]urea is sourced from PubChem (CID 24765052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).