6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide

C28H29F2N5O3 — CID 145192753

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1F
InChIInChI=1S/C28H29F2N5O3/c1-15-13-35(14-16(2)31-15)19-8-6-18(7-9-19)32-28(36)27-20-10-5-17(11-21(20)33-34-27)24-25(29)22(37-3)12-23(38-4)26(24)30/h5-12,15-16,31H,13-14H2,1-4H3,(H,32,36)(H,33,34)/t15-,16+
InChIKeyXXHCQWQZCPXNDQ-IYBDPMFKSA-N
MW521.57 g/mol
LogP4.96
Rot. Bonds6

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide

6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide (PubChem CID 145192753) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide
PubChem CID145192753
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1F
InChIInChI=1S/C28H29F2N5O3/c1-15-13-35(14-16(2)31-15)19-8-6-18(7-9-19)32-28(36)27-20-10-5-17(11-21(20)33-34-27)24-25(29)22(37-3)12-23(38-4)26(24)30/h5-12,15-16,31H,13-14H2,1-4H3,(H,32,36)(H,33,34)/t15-,16+
InChIKeyXXHCQWQZCPXNDQ-IYBDPMFKSA-N
XLogP4.96
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 91827382
5-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 89777807
3-fluoro-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137641558
N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
CID 137647631
4-(4-ethylpiperazin-1-yl)-N-[6-(2,4,6-trifluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137650459
4-(4-ethylpiperazin-1-yl)-N-[5-fluoro-6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137651077
N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137654098
4-(4-ethylpiperazin-1-yl)-N-[4-fluoro-6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137657383
N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 137657677
4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-difluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 137658026
N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
CID 146208999
3-(3-fluoro-2H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-piperazin-1-ylethyl]benzamide
CID 146209074

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide (CID 145192753) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide is COc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is XXHCQWQZCPXNDQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-15-13-35(14-16(2)31-15)19-8-6-18(7-9-19)32-28(36)27-20-10-5-17(11-21(20)33-34-27)24-25(29)22(37-3)12-23(38-4)26(24)30/h5-12,15-16,31H,13-14H2,1-4H3,(H,32,36)(H,33,34)/t15-,16+.
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 145192753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).