N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide

C30H31F3N6O2 — CID 164621179

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O2/c1-3-38-12-14-39(15-13-38)18-21-10-9-20(16-24(21)30(31,32)33)28(40)34-22-11-8-19(2)26(17-22)35-29(41)27-23-6-4-5-7-25(23)36-37-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,34,40)(H,35,41)(H,36,37)
InChIKeyBEPWKNJNJRDXPK-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.53
Rot. Bonds7

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide (PubChem CID 164621179) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide
PubChem CID164621179
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O2/c1-3-38-12-14-39(15-13-38)18-21-10-9-20(16-24(21)30(31,32)33)28(40)34-22-11-8-19(2)26(17-22)35-29(41)27-23-6-4-5-7-25(23)36-37-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,34,40)(H,35,41)(H,36,37)
InChIKeyBEPWKNJNJRDXPK-UHFFFAOYSA-N
XLogP5.53
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide (CID 164621179) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide?
The InChIKey is BEPWKNJNJRDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-3-38-12-14-39(15-13-38)18-21-10-9-20(16-24(21)30(31,32)33)28(40)34-22-11-8-19(2)26(17-22)35-29(41)27-23-6-4-5-7-25(23)36-37-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,34,40)(H,35,41)(H,36,37).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 164621179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).