N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide

C28H28F3N7O3 — CID 51039688

IUPACN-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C(=O)NCCN3CCNCC3)cc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H28F3N7O3/c29-28(30,31)41-22-3-1-2-21(16-22)36-27(40)35-20-6-4-18(5-7-20)23-14-19(15-25-24(23)17-34-37-25)26(39)33-10-13-38-11-8-32-9-12-38/h1-7,14-17,32H,8-13H2,(H,33,39)(H,34,37)(H2,35,36,40)
InChIKeyCFZVSNRDDPRIEF-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.41
Rot. Bonds8

About N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide

N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide (PubChem CID 51039688) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide
PubChem CID51039688
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC NameN-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C(=O)NCCN3CCNCC3)cc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H28F3N7O3/c29-28(30,31)41-22-3-1-2-21(16-22)36-27(40)35-20-6-4-18(5-7-20)23-14-19(15-25-24(23)17-34-37-25)26(39)33-10-13-38-11-8-32-9-12-38/h1-7,14-17,32H,8-13H2,(H,33,39)(H,34,37)(H2,35,36,40)
InChIKeyCFZVSNRDDPRIEF-UHFFFAOYSA-N
XLogP4.41
TPSA123.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide?
The IUPAC name of N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide (CID 51039688) is N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide.
What is the SMILES notation for N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide?
The canonical SMILES for N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide is O=C(Nc1ccc(-c2cc(C(=O)NCCN3CCNCC3)cc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide?
The InChIKey is CFZVSNRDDPRIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c29-28(30,31)41-22-3-1-2-21(16-22)36-27(40)35-20-6-4-18(5-7-20)23-14-19(15-25-24(23)17-34-37-25)26(39)33-10-13-38-11-8-32-9-12-38/h1-7,14-17,32H,8-13H2,(H,33,39)(H,34,37)(H2,35,36,40).
What are the key properties of N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide?
N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 51039688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).