3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C34H34F3N7O — CID 155548189

IUPAC3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1
InChIInChI=1S/C34H34F3N7O/c1-21-3-4-24(33(45)39-27-14-22(13-26(17-27)34(35,36)37)19-43-11-9-42(2)10-12-43)15-30(21)23-5-8-29-31(16-23)40-41-32(29)25-18-38-44(20-25)28-6-7-28/h3-5,8,13-18,20,28H,6-7,9-12,19H2,1-2H3,(H,39,45)(H,40,41)
InChIKeyJWJOVZBBEUCDFD-UHFFFAOYSA-N
MW613.69 g/mol
LogP6.76
Rot. Bonds7

About 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155548189) has the molecular formula C34H34F3N7O and a molecular weight of 613.69 g/mol. Its IUPAC name is 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID155548189
Molecular FormulaC34H34F3N7O
Molecular Weight613.69 g/mol
Exact Mass613.28
IUPAC Name3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1
InChIInChI=1S/C34H34F3N7O/c1-21-3-4-24(33(45)39-27-14-22(13-26(17-27)34(35,36)37)19-43-11-9-42(2)10-12-43)15-30(21)23-5-8-29-31(16-23)40-41-32(29)25-18-38-44(20-25)28-6-7-28/h3-5,8,13-18,20,28H,6-7,9-12,19H2,1-2H3,(H,39,45)(H,40,41)
InChIKeyJWJOVZBBEUCDFD-UHFFFAOYSA-N
XLogP6.76
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 155548189) is 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1.
What is the InChIKey of 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JWJOVZBBEUCDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O/c1-21-3-4-24(33(45)39-27-14-22(13-26(17-27)34(35,36)37)19-43-11-9-42(2)10-12-43)15-30(21)23-5-8-29-31(16-23)40-41-32(29)25-18-38-44(20-25)28-6-7-28/h3-5,8,13-18,20,28H,6-7,9-12,19H2,1-2H3,(H,39,45)(H,40,41).
What are the key properties of 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 613.69 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155548189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).