5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide

C26H27Cl2N7O2 — CID 162373722

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC(Oc1ccc2[nH]nc(C(=O)Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cn3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-14-12-35(13-15(2)31-14)17-4-7-23(30-9-17)32-26(36)25-19-8-18(5-6-22(19)33-34-25)37-16(3)24-20(27)10-29-11-21(24)28/h4-11,14-16,31H,12-13H2,1-3H3,(H,33,34)(H,30,32,36)/t14-,15+,16?
InChIKeyAVPORZKVIWYFPM-XYPWUTKMSA-N
MW540.46 g/mol
LogP5.24
Rot. Bonds6

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 162373722) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID162373722
Molecular FormulaC26H27Cl2N7O2
Molecular Weight540.46 g/mol
Exact Mass539.16
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC(Oc1ccc2[nH]nc(C(=O)Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cn3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-14-12-35(13-15(2)31-14)17-4-7-23(30-9-17)32-26(36)25-19-8-18(5-6-22(19)33-34-25)37-16(3)24-20(27)10-29-11-21(24)28/h4-11,14-16,31H,12-13H2,1-3H3,(H,33,34)(H,30,32,36)/t14-,15+,16?
InChIKeyAVPORZKVIWYFPM-XYPWUTKMSA-N
XLogP5.24
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide (CID 162373722) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide is CC(Oc1ccc2[nH]nc(C(=O)Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cn3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is AVPORZKVIWYFPM-XYPWUTKMSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-14-12-35(13-15(2)31-14)17-4-7-23(30-9-17)32-26(36)25-19-8-18(5-6-22(19)33-34-25)37-16(3)24-20(27)10-29-11-21(24)28/h4-11,14-16,31H,12-13H2,1-3H3,(H,33,34)(H,30,32,36)/t14-,15+,16?.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 162373722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).