5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile

C22H23ClN8 — CID 176566250

IUPAC5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(C#N)c5nn(C)cc5c4)n[nH]c3c2)C[C@H](C)N1
InChIInChI=1S/C22H23ClN8/c1-12-9-31(10-13(2)25-12)17-6-18(23)20-19(7-17)27-28-22(20)26-16-4-14(8-24)21-15(5-16)11-30(3)29-21/h4-7,11-13,25H,9-10H2,1-3H3,(H2,26,27,28)/t12-,13+
InChIKeyRVKORSXEPMEIQZ-BETUJISGSA-N
MW434.94 g/mol
LogP3.90
Rot. Bonds3

About 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile

5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile (PubChem CID 176566250) has the molecular formula C22H23ClN8 and a molecular weight of 434.94 g/mol. Its IUPAC name is 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile
PubChem CID176566250
Molecular FormulaC22H23ClN8
Molecular Weight434.94 g/mol
Exact Mass434.17
IUPAC Name5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(C#N)c5nn(C)cc5c4)n[nH]c3c2)C[C@H](C)N1
InChIInChI=1S/C22H23ClN8/c1-12-9-31(10-13(2)25-12)17-6-18(23)20-19(7-17)27-28-22(20)26-16-4-14(8-24)21-15(5-16)11-30(3)29-21/h4-7,11-13,25H,9-10H2,1-3H3,(H2,26,27,28)/t12-,13+
InChIKeyRVKORSXEPMEIQZ-BETUJISGSA-N
XLogP3.90
TPSA97.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile?
The IUPAC name of 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile (CID 176566250) is 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile?
The canonical SMILES for 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile is C[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(C#N)c5nn(C)cc5c4)n[nH]c3c2)C[C@H](C)N1.
What is the InChIKey of 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile?
The InChIKey is RVKORSXEPMEIQZ-BETUJISGSA-N. The full InChI is InChI=1S/C22H23ClN8/c1-12-9-31(10-13(2)25-12)17-6-18(23)20-19(7-17)27-28-22(20)26-16-4-14(8-24)21-15(5-16)11-30(3)29-21/h4-7,11-13,25H,9-10H2,1-3H3,(H2,26,27,28)/t12-,13+.
What are the key properties of 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile?
5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile has a molecular weight of 434.94 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile is sourced from PubChem (CID 176566250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).