N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide

C32H34F3N7O3 — CID 53317057

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C32H34F3N7O3/c1-20-4-7-24(38-30(43)22-14-23(32(33,34)35)16-25(15-22)41-12-10-40(2)11-13-41)17-27(20)31(44)39-28-18-37-42(29(28)36)19-21-5-8-26(45-3)9-6-21/h4-9,14-18H,10-13,19,36H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyRJUIPSHAQLVWNM-UHFFFAOYSA-N
MW621.66 g/mol
LogP5.11
Rot. Bonds8

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 53317057) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID53317057
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C32H34F3N7O3/c1-20-4-7-24(38-30(43)22-14-23(32(33,34)35)16-25(15-22)41-12-10-40(2)11-13-41)17-27(20)31(44)39-28-18-37-42(29(28)36)19-21-5-8-26(45-3)9-6-21/h4-9,14-18H,10-13,19,36H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyRJUIPSHAQLVWNM-UHFFFAOYSA-N
XLogP5.11
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide (CID 53317057) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is RJUIPSHAQLVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-20-4-7-24(38-30(43)22-14-23(32(33,34)35)16-25(15-22)41-12-10-40(2)11-13-41)17-27(20)31(44)39-28-18-37-42(29(28)36)19-21-5-8-26(45-3)9-6-21/h4-9,14-18H,10-13,19,36H2,1-3H3,(H,38,43)(H,39,44).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 621.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 53317057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).