N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine

C27H28F4N6O — CID 167653253

IUPACN-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
SMILESC=C(C)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1
InChIInChI=1S/C27H28F4N6O/c1-18(2)36-11-13-37(14-12-36)22-5-4-20(15-21(22)28)26(9-10-26)33-24-7-8-25(35-34-24)38-17-19-3-6-23(32-16-19)27(29,30)31/h3-8,15-16H,1,9-14,17H2,2H3,(H,33,34)
InChIKeyQNCDKBOYQBJIOB-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.37
Rot. Bonds8

About N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine

N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine (PubChem CID 167653253) has the molecular formula C27H28F4N6O and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
PubChem CID167653253
Molecular FormulaC27H28F4N6O
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC NameN-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
SMILESC=C(C)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1
InChIInChI=1S/C27H28F4N6O/c1-18(2)36-11-13-37(14-12-36)22-5-4-20(15-21(22)28)26(9-10-26)33-24-7-8-25(35-34-24)38-17-19-3-6-23(32-16-19)27(29,30)31/h3-8,15-16H,1,9-14,17H2,2H3,(H,33,34)
InChIKeyQNCDKBOYQBJIOB-UHFFFAOYSA-N
XLogP5.37
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?
The IUPAC name of N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine (CID 167653253) is N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine.
What is the SMILES notation for N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?
The canonical SMILES for N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine is C=C(C)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1.
What is the InChIKey of N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?
The InChIKey is QNCDKBOYQBJIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O/c1-18(2)36-11-13-37(14-12-36)22-5-4-20(15-21(22)28)26(9-10-26)33-24-7-8-25(35-34-24)38-17-19-3-6-23(32-16-19)27(29,30)31/h3-8,15-16H,1,9-14,17H2,2H3,(H,33,34).
What are the key properties of N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?
N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine has a molecular weight of 528.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine is sourced from PubChem (CID 167653253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).