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

C26H23ClFN7O — CID 24765513

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(F)c4)[nH]c3Cl)ccc12
InChIInChI=1S/C26H23ClFN7O/c27-23-22(17-9-10-19-20(13-17)34-35-24(19)29)32-25(33-23)21(12-15-5-2-1-3-6-15)31-26(36)30-14-16-7-4-8-18(28)11-16/h1-11,13,21H,12,14H2,(H,32,33)(H3,29,34,35)(H2,30,31,36)/t21-/m0/s1
InChIKeyXKQRHLUYRBLHPE-NRFANRHFSA-N
MW503.97 g/mol
LogP5.11
Rot. Bonds7

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

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 24765513) has the molecular formula C26H23ClFN7O and a molecular weight of 503.97 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-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID24765513
Molecular FormulaC26H23ClFN7O
Molecular Weight503.97 g/mol
Exact Mass503.16
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(F)c4)[nH]c3Cl)ccc12
InChIInChI=1S/C26H23ClFN7O/c27-23-22(17-9-10-19-20(13-17)34-35-24(19)29)32-25(33-23)21(12-15-5-2-1-3-6-15)31-26(36)30-14-16-7-4-8-18(28)11-16/h1-11,13,21H,12,14H2,(H,32,33)(H3,29,34,35)(H2,30,31,36)/t21-/m0/s1
InChIKeyXKQRHLUYRBLHPE-NRFANRHFSA-N
XLogP5.11
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]urea (CID 24765513) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)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-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(F)c4)[nH]c3Cl)ccc12.
What is the InChIKey of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is XKQRHLUYRBLHPE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23ClFN7O/c27-23-22(17-9-10-19-20(13-17)34-35-24(19)29)32-25(33-23)21(12-15-5-2-1-3-6-15)31-26(36)30-14-16-7-4-8-18(28)11-16/h1-11,13,21H,12,14H2,(H,32,33)(H3,29,34,35)(H2,30,31,36)/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-[(3-fluorophenyl)methyl]urea?
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 503.97 g/mol, XLogP of 5.11, 7 rotatable bonds, 5 hydrogen bond donors, and 4 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-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 24765513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).