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

C26H21Cl2F2N7O — CID 24764960

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

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea (PubChem CID 24764960) has the molecular formula C26H21Cl2F2N7O and a molecular weight of 556.40 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-chloro-2,6-difluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea
• PubChem CID: 24764960
• Molecular Formula: C26H21Cl2F2N7O
• Molecular Weight: 556.40 g/mol
• Exact Mass: 555.12
• IUPAC Name: 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea
• SMILES: Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4c(F)ccc(Cl)c4F)[nH]c3Cl)ccc12
• InChI: InChI=1S/C26H21Cl2F2N7O/c27-17-8-9-18(29)16(21(17)30)12-32-26(38)33-20(10-13-4-2-1-3-5-13)25-34-22(23(28)35-25)14-6-7-15-19(11-14)36-37-24(15)31/h1-9,11,20H,10,12H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t20-/m0/s1
• InChIKey: OCMFFWCGTBFTPW-FQEVSTJZSA-N
• XLogP: 5.90
• TPSA: 124.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.40
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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-chloro-2,6-difluorophenyl)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-chloro-2,6-difluorophenyl)methyl]urea (CID 24764960) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)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-chloro-2,6-difluorophenyl)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-chloro-2,6-difluorophenyl)methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4c(F)ccc(Cl)c4F)[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-chloro-2,6-difluorophenyl)methyl]urea?

The InChIKey is OCMFFWCGTBFTPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21Cl2F2N7O/c27-17-8-9-18(29)16(21(17)30)12-32-26(38)33-20(10-13-4-2-1-3-5-13)25-34-22(23(28)35-25)14-6-7-15-19(11-14)36-37-24(15)31/h1-9,11,20H,10,12H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t20-/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-chloro-2,6-difluorophenyl)methyl]urea?

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2,6-difluorophenyl)methyl]urea has a molecular weight of 556.40 g/mol, XLogP of 5.90, 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-chloro-2,6-difluorophenyl)methyl]urea is sourced from PubChem (CID 24764960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).