N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide

C28H26ClF3N6O2 — CID 169174359

IUPACN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(C#N)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H26ClF3N6O2/c1-2-37-5-7-38(8-6-37)17-19-3-4-23(13-25(19)28(30,31)32)35-26(39)20-10-22(29)12-24(11-20)36-27(40)21-9-18(14-33)15-34-16-21/h3-4,9-13,15-16H,2,5-8,17H2,1H3,(H,35,39)(H,36,40)
InChIKeyYRVVBWPXQZCCTA-UHFFFAOYSA-N
MW571.00 g/mol
LogP5.27
Rot. Bonds7

About N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide

N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide (PubChem CID 169174359) has the molecular formula C28H26ClF3N6O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide
PubChem CID169174359
Molecular FormulaC28H26ClF3N6O2
Molecular Weight571.00 g/mol
Exact Mass570.18
IUPAC NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(C#N)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H26ClF3N6O2/c1-2-37-5-7-38(8-6-37)17-19-3-4-23(13-25(19)28(30,31)32)35-26(39)20-10-22(29)12-24(11-20)36-27(40)21-9-18(14-33)15-34-16-21/h3-4,9-13,15-16H,2,5-8,17H2,1H3,(H,35,39)(H,36,40)
InChIKeyYRVVBWPXQZCCTA-UHFFFAOYSA-N
XLogP5.27
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide (CID 169174359) is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(C#N)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide?
The InChIKey is YRVVBWPXQZCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2/c1-2-37-5-7-38(8-6-37)17-19-3-4-23(13-25(19)28(30,31)32)35-26(39)20-10-22(29)12-24(11-20)36-27(40)21-9-18(14-33)15-34-16-21/h3-4,9-13,15-16H,2,5-8,17H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide?
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide has a molecular weight of 571.00 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide is sourced from PubChem (CID 169174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).