N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C32H34F3N7O2 — CID 118009699

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnn(C)c5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O2/c1-4-41-9-11-42(12-10-41)20-23-7-8-27(15-28(23)32(33,34)35)38-30(43)22-6-5-21(2)29(14-22)39-31(44)25-13-24(16-36-17-25)26-18-37-40(3)19-26/h5-8,13-19H,4,9-12,20H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyGZOONDJISKPFEJ-UHFFFAOYSA-N
MW605.67 g/mol
LogP5.45
Rot. Bonds8

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 118009699) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID118009699
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnn(C)c5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O2/c1-4-41-9-11-42(12-10-41)20-23-7-8-27(15-28(23)32(33,34)35)38-30(43)22-6-5-21(2)29(14-22)39-31(44)25-13-24(16-36-17-25)26-18-37-40(3)19-26/h5-8,13-19H,4,9-12,20H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyGZOONDJISKPFEJ-UHFFFAOYSA-N
XLogP5.45
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 118009699) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cnn(C)c5)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is GZOONDJISKPFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-4-41-9-11-42(12-10-41)20-23-7-8-27(15-28(23)32(33,34)35)38-30(43)22-6-5-21(2)29(14-22)39-31(44)25-13-24(16-36-17-25)26-18-37-40(3)19-26/h5-8,13-19H,4,9-12,20H2,1-3H3,(H,38,43)(H,39,44).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 605.67 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118009699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).