4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide

C26H27Cl2N7O2 — CID 171408774

IUPAC4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-16(24-20(27)14-29-15-21(24)28)37-18-5-6-22-19(12-18)25(32-31-22)17-4-7-23(30-13-17)34-8-10-35(11-9-34)26(36)33(2)3/h4-7,12-16H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1
InChIKeyGGJDOZXQYZARPN-MRXNPFEDSA-N
MW540.46 g/mol
LogP5.27
Rot. Bonds5

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

4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 171408774) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID171408774
Molecular FormulaC26H27Cl2N7O2
Molecular Weight540.46 g/mol
Exact Mass539.16
IUPAC Name4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-16(24-20(27)14-29-15-21(24)28)37-18-5-6-22-19(12-18)25(32-31-22)17-4-7-23(30-13-17)34-8-10-35(11-9-34)26(36)33(2)3/h4-7,12-16H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1
InChIKeyGGJDOZXQYZARPN-MRXNPFEDSA-N
XLogP5.27
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide (CID 171408774) is 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is GGJDOZXQYZARPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-16(24-20(27)14-29-15-21(24)28)37-18-5-6-22-19(12-18)25(32-31-22)17-4-7-23(30-13-17)34-8-10-35(11-9-34)26(36)33(2)3/h4-7,12-16H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 171408774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).