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

C26H22ClN7O2 — CID 11547838

IUPAC4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIInChI=1S/C26H22ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-11,13,20H,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t20-/m0/s1
InChIKeyYOBXSQWDCHADCX-FQEVSTJZSA-N
MW499.96 g/mol
LogP4.00
Rot. Bonds7

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

4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide (PubChem CID 11547838) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
PubChem CID11547838
Molecular FormulaC26H22ClN7O2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Name4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIInChI=1S/C26H22ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-11,13,20H,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t20-/m0/s1
InChIKeyYOBXSQWDCHADCX-FQEVSTJZSA-N
XLogP4.00
TPSA155.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide (CID 11547838) is 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1.
What is the InChIKey of 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
The InChIKey is YOBXSQWDCHADCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-11,13,20H,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t20-/m0/s1.
What are the key properties of 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide has a molecular weight of 499.96 g/mol, XLogP of 4.00, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 11547838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).