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

C29H25Cl2N9O — CID 24765249

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cccn4)[nH]c3Cl)ccc12
InChIInChI=1S/C29H25Cl2N9O/c30-20-8-10-24(40-12-4-11-34-40)19(14-20)16-33-29(41)35-23(13-17-5-2-1-3-6-17)28-36-25(26(31)37-28)18-7-9-21-22(15-18)38-39-27(21)32/h1-12,14-15,23H,13,16H2,(H,36,37)(H3,32,38,39)(H2,33,35,41)/t23-/m0/s1
InChIKeyZTWCMSKJJMBCDA-QHCPKHFHSA-N
MW586.49 g/mol
LogP5.81
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-pyrazol-1-ylphenyl)methyl]urea

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 24765249) has the molecular formula C29H25Cl2N9O and a molecular weight of 586.49 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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]urea
PubChem CID24765249
Molecular FormulaC29H25Cl2N9O
Molecular Weight586.49 g/mol
Exact Mass585.16
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cccn4)[nH]c3Cl)ccc12
InChIInChI=1S/C29H25Cl2N9O/c30-20-8-10-24(40-12-4-11-34-40)19(14-20)16-33-29(41)35-23(13-17-5-2-1-3-6-17)28-36-25(26(31)37-28)18-7-9-21-22(15-18)38-39-27(21)32/h1-12,14-15,23H,13,16H2,(H,36,37)(H3,32,38,39)(H2,33,35,41)/t23-/m0/s1
InChIKeyZTWCMSKJJMBCDA-QHCPKHFHSA-N
XLogP5.81
TPSA142.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea with MolForge

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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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]urea (CID 24765249) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cccn4)[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-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is ZTWCMSKJJMBCDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25Cl2N9O/c30-20-8-10-24(40-12-4-11-34-40)19(14-20)16-33-29(41)35-23(13-17-5-2-1-3-6-17)28-36-25(26(31)37-28)18-7-9-21-22(15-18)38-39-27(21)32/h1-12,14-15,23H,13,16H2,(H,36,37)(H3,32,38,39)(H2,33,35,41)/t23-/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-pyrazol-1-ylphenyl)methyl]urea?
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 586.49 g/mol, XLogP of 5.81, 8 rotatable bonds, 5 hydrogen bond donors, and 6 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-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 24765249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).