4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide

C33H30ClN7O — CID 174531909

IUPAC4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide
SMILESCc1c(N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)ccc(C(N)=O)c1Cc1ccccc1
InChIInChI=1S/C33H30ClN7O/c1-19-25(16-20-8-4-2-5-9-20)23(32(36)42)14-15-26(19)37-28(17-21-10-6-3-7-11-21)33-38-29(30(34)39-33)22-12-13-24-27(18-22)40-41-31(24)35/h2-15,18,28,37H,16-17H2,1H3,(H2,36,42)(H,38,39)(H3,35,40,41)/t28-/m0/s1
InChIKeyJKPDRUZQVMVQBC-NDEPHWFRSA-N
MW576.10 g/mol
LogP6.58
Rot. Bonds9

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

4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide (PubChem CID 174531909) has the molecular formula C33H30ClN7O and a molecular weight of 576.10 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide
PubChem CID174531909
Molecular FormulaC33H30ClN7O
Molecular Weight576.10 g/mol
Exact Mass575.22
IUPAC Name4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide
SMILESCc1c(N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)ccc(C(N)=O)c1Cc1ccccc1
InChIInChI=1S/C33H30ClN7O/c1-19-25(16-20-8-4-2-5-9-20)23(32(36)42)14-15-26(19)37-28(17-21-10-6-3-7-11-21)33-38-29(30(34)39-33)22-12-13-24-27(18-22)40-41-31(24)35/h2-15,18,28,37H,16-17H2,1H3,(H2,36,42)(H,38,39)(H3,35,40,41)/t28-/m0/s1
InChIKeyJKPDRUZQVMVQBC-NDEPHWFRSA-N
XLogP6.58
TPSA138.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide?
The IUPAC name of 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide (CID 174531909) is 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide.
What is the SMILES notation for 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide?
The canonical SMILES for 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide is Cc1c(N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)ccc(C(N)=O)c1Cc1ccccc1.
What is the InChIKey of 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide?
The InChIKey is JKPDRUZQVMVQBC-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H30ClN7O/c1-19-25(16-20-8-4-2-5-9-20)23(32(36)42)14-15-26(19)37-28(17-21-10-6-3-7-11-21)33-38-29(30(34)39-33)22-12-13-24-27(18-22)40-41-31(24)35/h2-15,18,28,37H,16-17H2,1H3,(H2,36,42)(H,38,39)(H3,35,40,41)/t28-/m0/s1.
What are the key properties of 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide?
4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide has a molecular weight of 576.10 g/mol, XLogP of 6.58, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide is sourced from PubChem (CID 174531909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).