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

C27H29F3N6O — CID 167595239

IUPACN-[1-[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)cc2)CC1
InChIInChI=1S/C27H29F3N6O/c1-19(2)35-13-15-36(16-14-35)22-6-4-21(5-7-22)26(11-12-26)32-24-9-10-25(34-33-24)37-18-20-3-8-23(31-17-20)27(28,29)30/h3-10,17H,1,11-16,18H2,2H3,(H,32,33)
InChIKeyOJIHZACERXVQMG-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.23
Rot. Bonds8

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

N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine (PubChem CID 167595239) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[1-[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-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
PubChem CID167595239
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC NameN-[1-[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)cc2)CC1
InChIInChI=1S/C27H29F3N6O/c1-19(2)35-13-15-36(16-14-35)22-6-4-21(5-7-22)26(11-12-26)32-24-9-10-25(34-33-24)37-18-20-3-8-23(31-17-20)27(28,29)30/h3-10,17H,1,11-16,18H2,2H3,(H,32,33)
InChIKeyOJIHZACERXVQMG-UHFFFAOYSA-N
XLogP5.23
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
CID 167595235
N-[[3-fluoro-4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 157078256
N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 155770065
N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-1-[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 155770155
1-[5-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 155770116
N-[[4-fluoro-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methyl]acetamide
CID 165431838
3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile
CID 170204930
[5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 166849579
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767
N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133422697
4-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
CID 146140419

Frequently Asked Questions

What is the IUPAC name of N-[1-[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-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine (CID 167595239) is N-[1-[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-[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-[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)cc2)CC1.
What is the InChIKey of N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?
The InChIKey is OJIHZACERXVQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-19(2)35-13-15-36(16-14-35)22-6-4-21(5-7-22)26(11-12-26)32-24-9-10-25(34-33-24)37-18-20-3-8-23(31-17-20)27(28,29)30/h3-10,17H,1,11-16,18H2,2H3,(H,32,33).
What are the key properties of N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine?
N-[1-[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 510.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[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 167595239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).