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

C27H23ClF2N6O — CID 143489832

IUPAC1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea
SMILESCc1ccc(F)c(CNC(=O)NC(Cc2ccccc2)c2nc(-c3ccc4cn[nH]c4c3)c(Cl)[nH]2)c1F
InChIInChI=1S/C27H23ClF2N6O/c1-15-7-10-20(29)19(23(15)30)14-31-27(37)33-22(11-16-5-3-2-4-6-16)26-34-24(25(28)35-26)17-8-9-18-13-32-36-21(18)12-17/h2-10,12-13,22H,11,14H2,1H3,(H,32,36)(H,34,35)(H2,31,33,37)
InChIKeyGKTFMPWITYMIDO-UHFFFAOYSA-N
MW520.97 g/mol
LogP5.98
Rot. Bonds7

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

1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea (PubChem CID 143489832) has the molecular formula C27H23ClF2N6O and a molecular weight of 520.97 g/mol. Its IUPAC name is 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea
PubChem CID143489832
Molecular FormulaC27H23ClF2N6O
Molecular Weight520.97 g/mol
Exact Mass520.16
IUPAC Name1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea
SMILESCc1ccc(F)c(CNC(=O)NC(Cc2ccccc2)c2nc(-c3ccc4cn[nH]c4c3)c(Cl)[nH]2)c1F
InChIInChI=1S/C27H23ClF2N6O/c1-15-7-10-20(29)19(23(15)30)14-31-27(37)33-22(11-16-5-3-2-4-6-16)26-34-24(25(28)35-26)17-8-9-18-13-32-36-21(18)12-17/h2-10,12-13,22H,11,14H2,1H3,(H,32,36)(H,34,35)(H2,31,33,37)
InChIKeyGKTFMPWITYMIDO-UHFFFAOYSA-N
XLogP5.98
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea?
The IUPAC name of 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea (CID 143489832) is 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea is Cc1ccc(F)c(CNC(=O)NC(Cc2ccccc2)c2nc(-c3ccc4cn[nH]c4c3)c(Cl)[nH]2)c1F.
What is the InChIKey of 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea?
The InChIKey is GKTFMPWITYMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O/c1-15-7-10-20(29)19(23(15)30)14-31-27(37)33-22(11-16-5-3-2-4-6-16)26-34-24(25(28)35-26)17-8-9-18-13-32-36-21(18)12-17/h2-10,12-13,22H,11,14H2,1H3,(H,32,36)(H,34,35)(H2,31,33,37).
What are the key properties of 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea?
1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea has a molecular weight of 520.97 g/mol, XLogP of 5.98, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea is sourced from PubChem (CID 143489832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).