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

C21H22ClFN6O — CID 176565980

IUPAC4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)noc3c2)C[C@H](C)N1
InChIInChI=1S/C21H22ClFN6O/c1-11-8-29(9-12(2)24-11)15-6-16(22)19-18(7-15)30-27-21(19)25-14-4-13-10-28(3)26-20(13)17(23)5-14/h4-7,10-12,24H,8-9H2,1-3H3,(H,25,27)/t11-,12+
InChIKeyKADFPIOUUQSNAT-TXEJJXNPSA-N
MW428.90 g/mol
LogP4.44
Rot. Bonds3

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

4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine (PubChem CID 176565980) has the molecular formula C21H22ClFN6O and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine
PubChem CID176565980
Molecular FormulaC21H22ClFN6O
Molecular Weight428.90 g/mol
Exact Mass428.15
IUPAC Name4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)noc3c2)C[C@H](C)N1
InChIInChI=1S/C21H22ClFN6O/c1-11-8-29(9-12(2)24-11)15-6-16(22)19-18(7-15)30-27-21(19)25-14-4-13-10-28(3)26-20(13)17(23)5-14/h4-7,10-12,24H,8-9H2,1-3H3,(H,25,27)/t11-,12+
InChIKeyKADFPIOUUQSNAT-TXEJJXNPSA-N
XLogP4.44
TPSA71.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176567106
4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine
CID 176565979
N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566226
N-[4-(difluoromethyl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566734
8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine
CID 176567493
5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine
CID 176567187
5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile
CID 176566250
6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-4-methoxy-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 176566909
N-[4-cyclopropyl-6-(3-methylpiperazin-1-yl)-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176567167
N-[4-(difluoromethyl)-6-(3-methylpiperazin-1-yl)-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566634
6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline
CID 170007092
5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine
CID 176567375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine?
The IUPAC name of 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine (CID 176565980) is 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine is C[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)noc3c2)C[C@H](C)N1.
What is the InChIKey of 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine?
The InChIKey is KADFPIOUUQSNAT-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H22ClFN6O/c1-11-8-29(9-12(2)24-11)15-6-16(22)19-18(7-15)30-27-21(19)25-14-4-13-10-28(3)26-20(13)17(23)5-14/h4-7,10-12,24H,8-9H2,1-3H3,(H,25,27)/t11-,12+.
What are the key properties of 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine?
4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine has a molecular weight of 428.90 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 176565980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).