N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine

C21H23ClFN7 — CID 176567106

IUPACN-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)n[nH]c3c2)C[C@@H](C)N1
InChIInChI=1S/C21H23ClFN7/c1-11-8-30(9-12(2)24-11)15-6-16(22)19-18(7-15)26-27-21(19)25-14-4-13-10-29(3)28-20(13)17(23)5-14/h4-7,10-12,24H,8-9H2,1-3H3,(H2,25,26,27)/t11-,12-/m1/s1
InChIKeyHWGFFWIEXWFDNX-VXGBXAGGSA-N
MW427.92 g/mol
LogP4.17
Rot. Bonds3

About N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine

N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine (PubChem CID 176567106) has the molecular formula C21H23ClFN7 and a molecular weight of 427.92 g/mol. Its IUPAC name is N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine.

Molecular Properties

Compound NameN-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
PubChem CID176567106
Molecular FormulaC21H23ClFN7
Molecular Weight427.92 g/mol
Exact Mass427.17
IUPAC NameN-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)n[nH]c3c2)C[C@@H](C)N1
InChIInChI=1S/C21H23ClFN7/c1-11-8-30(9-12(2)24-11)15-6-16(22)19-18(7-15)26-27-21(19)25-14-4-13-10-29(3)28-20(13)17(23)5-14/h4-7,10-12,24H,8-9H2,1-3H3,(H2,25,26,27)/t11-,12-/m1/s1
InChIKeyHWGFFWIEXWFDNX-VXGBXAGGSA-N
XLogP4.17
TPSA73.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?
The IUPAC name of N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine (CID 176567106) is N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine.
What is the SMILES notation for N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?
The canonical SMILES for N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine is C[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)n[nH]c3c2)C[C@@H](C)N1.
What is the InChIKey of N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?
The InChIKey is HWGFFWIEXWFDNX-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H23ClFN7/c1-11-8-30(9-12(2)24-11)15-6-16(22)19-18(7-15)26-27-21(19)25-14-4-13-10-29(3)28-20(13)17(23)5-14/h4-7,10-12,24H,8-9H2,1-3H3,(H2,25,26,27)/t11-,12-/m1/s1.
What are the key properties of N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?
N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine has a molecular weight of 427.92 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine is sourced from PubChem (CID 176567106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).