N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide

C27H28F3N5O3 — CID 151286177

IUPACN-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3/c1-4-25(36)31-18-6-5-7-20(16-18)38-26-21(27(28,29)30)9-11-24(33-26)32-22-10-8-19(17-23(22)37-3)35-14-12-34(2)13-15-35/h4-11,16-17H,1,12-15H2,2-3H3,(H,31,36)(H,32,33)
InChIKeyNZLARQLGUAXRDT-UHFFFAOYSA-N
MW527.55 g/mol
LogP5.52
Rot. Bonds8

About N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 151286177) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID151286177
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC NameN-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3/c1-4-25(36)31-18-6-5-7-20(16-18)38-26-21(27(28,29)30)9-11-24(33-26)32-22-10-8-19(17-23(22)37-3)35-14-12-34(2)13-15-35/h4-11,16-17H,1,12-15H2,2-3H3,(H,31,36)(H,32,33)
InChIKeyNZLARQLGUAXRDT-UHFFFAOYSA-N
XLogP5.52
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 151286177) is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is NZLARQLGUAXRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-4-25(36)31-18-6-5-7-20(16-18)38-26-21(27(28,29)30)9-11-24(33-26)32-22-10-8-19(17-23(22)37-3)35-14-12-34(2)13-15-35/h4-11,16-17H,1,12-15H2,2-3H3,(H,31,36)(H,32,33).
What are the key properties of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 527.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 151286177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).