3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H35F3N6O2 — CID 70690444

IUPAC3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H35F3N6O2/c1-3-41-12-14-42(15-13-41)19-24-8-10-25(18-28(24)33(34,35)36)37-32(44)23-5-4-20(2)27(16-23)22-9-11-26-29(17-22)39-40-30(26)38-31(43)21-6-7-21/h4-5,8-11,16-18,21H,3,6-7,12-15,19H2,1-2H3,(H,37,44)(H2,38,39,40,43)
InChIKeyASNRYHMAHRHWQB-UHFFFAOYSA-N
MW604.68 g/mol
LogP6.30
Rot. Bonds8

About 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 70690444) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID70690444
Molecular FormulaC33H35F3N6O2
Molecular Weight604.68 g/mol
Exact Mass604.28
IUPAC Name3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H35F3N6O2/c1-3-41-12-14-42(15-13-41)19-24-8-10-25(18-28(24)33(34,35)36)37-32(44)23-5-4-20(2)27(16-23)22-9-11-26-29(17-22)39-40-30(26)38-31(43)21-6-7-21/h4-5,8-11,16-18,21H,3,6-7,12-15,19H2,1-2H3,(H,37,44)(H2,38,39,40,43)
InChIKeyASNRYHMAHRHWQB-UHFFFAOYSA-N
XLogP6.30
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 70690444) is 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is ASNRYHMAHRHWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-3-41-12-14-42(15-13-41)19-24-8-10-25(18-28(24)33(34,35)36)37-32(44)23-5-4-20(2)27(16-23)22-9-11-26-29(17-22)39-40-30(26)38-31(43)21-6-7-21/h4-5,8-11,16-18,21H,3,6-7,12-15,19H2,1-2H3,(H,37,44)(H2,38,39,40,43).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 604.68 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 70690444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).