2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide

C24H21Cl2F3N6O2 — CID 59511600

IUPAC2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Cl)nc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C24H21Cl2F3N6O2/c25-20-14-17(7-8-30-20)22(36)32-19-15-31-23(26)33-21(19)35-12-10-34(11-13-35)9-1-2-16-3-5-18(6-4-16)37-24(27,28)29/h1-8,14-15H,9-13H2,(H,32,36)/b2-1+
InChIKeyNEXVVZMRTFNONN-OWOJBTEDSA-N
MW553.37 g/mol
LogP5.16
Rot. Bonds7

About 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide

2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide (PubChem CID 59511600) has the molecular formula C24H21Cl2F3N6O2 and a molecular weight of 553.37 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide
PubChem CID59511600
Molecular FormulaC24H21Cl2F3N6O2
Molecular Weight553.37 g/mol
Exact Mass552.11
IUPAC Name2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Cl)nc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C24H21Cl2F3N6O2/c25-20-14-17(7-8-30-20)22(36)32-19-15-31-23(26)33-21(19)35-12-10-34(11-13-35)9-1-2-16-3-5-18(6-4-16)37-24(27,28)29/h1-8,14-15H,9-13H2,(H,32,36)/b2-1+
InChIKeyNEXVVZMRTFNONN-OWOJBTEDSA-N
XLogP5.16
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide (CID 59511600) is 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide is O=C(Nc1cnc(Cl)nc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide?
The InChIKey is NEXVVZMRTFNONN-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H21Cl2F3N6O2/c25-20-14-17(7-8-30-20)22(36)32-19-15-31-23(26)33-21(19)35-12-10-34(11-13-35)9-1-2-16-3-5-18(6-4-16)37-24(27,28)29/h1-8,14-15H,9-13H2,(H,32,36)/b2-1+.
What are the key properties of 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide?
2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide has a molecular weight of 553.37 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 59511600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).