5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide

C32H34F3N7O3 — CID 16746086

IUPAC5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O3/c1-3-40-11-13-41(14-12-40)20-21-9-10-23(18-28(21)32(33,34)35)38-30(43)22-15-24(17-26(16-22)45-2)39-31(44)27-19-37-42(29(27)36)25-7-5-4-6-8-25/h4-10,15-19H,3,11-14,20,36H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyUKWBMXHWPGBTDX-UHFFFAOYSA-N
MW621.66 g/mol
LogP5.12
Rot. Bonds9

About 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 16746086) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID16746086
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Name5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O3/c1-3-40-11-13-41(14-12-40)20-21-9-10-23(18-28(21)32(33,34)35)38-30(43)22-15-24(17-26(16-22)45-2)39-31(44)27-19-37-42(29(27)36)25-7-5-4-6-8-25/h4-10,15-19H,3,11-14,20,36H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyUKWBMXHWPGBTDX-UHFFFAOYSA-N
XLogP5.12
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide (CID 16746086) is 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is UKWBMXHWPGBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-3-40-11-13-41(14-12-40)20-21-9-10-23(18-28(21)32(33,34)35)38-30(43)22-15-24(17-26(16-22)45-2)39-31(44)27-19-37-42(29(27)36)25-7-5-4-6-8-25/h4-10,15-19H,3,11-14,20,36H2,1-2H3,(H,38,43)(H,39,44).
What are the key properties of 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 621.66 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 16746086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).