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

C26H21Cl2FN6O — CID 143489718

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
SMILESO=C(NCc1cccc(Cl)c1F)NC(Cc1ccccc1)c1nc(-c2ccc3cn[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C26H21Cl2FN6O/c27-19-8-4-7-18(22(19)29)13-30-26(36)32-21(11-15-5-2-1-3-6-15)25-33-23(24(28)34-25)16-9-10-17-14-31-35-20(17)12-16/h1-10,12,14,21H,11,13H2,(H,31,35)(H,33,34)(H2,30,32,36)
InChIKeyPGZBVTMKHRCIRJ-UHFFFAOYSA-N
MW523.40 g/mol
LogP6.18
Rot. Bonds7

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

1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea (PubChem CID 143489718) has the molecular formula C26H21Cl2FN6O and a molecular weight of 523.40 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
PubChem CID143489718
Molecular FormulaC26H21Cl2FN6O
Molecular Weight523.40 g/mol
Exact Mass522.11
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
SMILESO=C(NCc1cccc(Cl)c1F)NC(Cc1ccccc1)c1nc(-c2ccc3cn[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C26H21Cl2FN6O/c27-19-8-4-7-18(22(19)29)13-30-26(36)32-21(11-15-5-2-1-3-6-15)25-33-23(24(28)34-25)16-9-10-17-14-31-35-20(17)12-16/h1-10,12,14,21H,11,13H2,(H,31,35)(H,33,34)(H2,30,32,36)
InChIKeyPGZBVTMKHRCIRJ-UHFFFAOYSA-N
XLogP6.18
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea (CID 143489718) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea is O=C(NCc1cccc(Cl)c1F)NC(Cc1ccccc1)c1nc(-c2ccc3cn[nH]c3c2)c(Cl)[nH]1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?
The InChIKey is PGZBVTMKHRCIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O/c27-19-8-4-7-18(22(19)29)13-30-26(36)32-21(11-15-5-2-1-3-6-15)25-33-23(24(28)34-25)16-9-10-17-14-31-35-20(17)12-16/h1-10,12,14,21H,11,13H2,(H,31,35)(H,33,34)(H2,30,32,36).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea?
1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea has a molecular weight of 523.40 g/mol, XLogP of 6.18, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea is sourced from PubChem (CID 143489718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).