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

C29H30F4N6O2 — CID 157078256

IUPACN-[[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
SMILESC=C(C)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1
InChIInChI=1S/C29H30F4N6O2/c1-19(2)38-11-13-39(14-12-38)23-5-3-20(15-22(23)30)16-35-27(40)28(9-10-28)24-7-8-26(37-36-24)41-18-21-4-6-25(34-17-21)29(31,32)33/h3-8,15,17H,1,9-14,16,18H2,2H3,(H,35,40)
InChIKeyZRCZEKOTZOGTGX-UHFFFAOYSA-N
MW570.59 g/mol
LogP4.61
Rot. Bonds9

About 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

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 (PubChem CID 157078256) has the molecular formula C29H30F4N6O2 and a molecular weight of 570.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID157078256
Molecular FormulaC29H30F4N6O2
Molecular Weight570.59 g/mol
Exact Mass570.24
IUPAC NameN-[[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
SMILESC=C(C)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1
InChIInChI=1S/C29H30F4N6O2/c1-19(2)38-11-13-39(14-12-38)23-5-3-20(15-22(23)30)16-35-27(40)28(9-10-28)24-7-8-26(37-36-24)41-18-21-4-6-25(34-17-21)29(31,32)33/h3-8,15,17H,1,9-14,16,18H2,2H3,(H,35,40)
InChIKeyZRCZEKOTZOGTGX-UHFFFAOYSA-N
XLogP4.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)N1CCN(c2ccc(CNC(=O)C3(c4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1.
What is the InChIKey of 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?
The InChIKey is ZRCZEKOTZOGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O2/c1-19(2)38-11-13-39(14-12-38)23-5-3-20(15-22(23)30)16-35-27(40)28(9-10-28)24-7-8-26(37-36-24)41-18-21-4-6-25(34-17-21)29(31,32)33/h3-8,15,17H,1,9-14,16,18H2,2H3,(H,35,40).
What are the key properties of 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?
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 has a molecular weight of 570.59 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157078256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).