3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide

C26H22ClN9O — CID 11720429

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

3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide (PubChem CID 11720429) has the molecular formula C26H22ClN9O and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide
• PubChem CID: 11720429
• Molecular Formula: C26H22ClN9O
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide
• SMILES: Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
• InChI: InChI=1S/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/m0/s1
• InChIKey: QEDSKDDUNJZZHC-FQEVSTJZSA-N
• XLogP: 4.36
• TPSA: 167.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide (CID 11720429) is 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide is Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12.

What is the InChIKey of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?

The InChIKey is QEDSKDDUNJZZHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?

3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 4.36, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 11720429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).