5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C26H23ClF3N5O — CID 137412225

IUPAC5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12
InChIInChI=1S/C26H23ClF3N5O/c27-21-15-24(25(31)36)35-23(21)10-9-22(32-35)18-3-1-17(2-4-18)16-33-11-13-34(14-12-33)20-7-5-19(6-8-20)26(28,29)30/h1-10,15H,11-14,16H2,(H2,31,36)
InChIKeyKTJMSKZSISHSHW-UHFFFAOYSA-N
MW513.95 g/mol
LogP5.09
Rot. Bonds5

About 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412225) has the molecular formula C26H23ClF3N5O and a molecular weight of 513.95 g/mol. Its IUPAC name is 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412225
Molecular FormulaC26H23ClF3N5O
Molecular Weight513.95 g/mol
Exact Mass513.15
IUPAC Name5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12
InChIInChI=1S/C26H23ClF3N5O/c27-21-15-24(25(31)36)35-23(21)10-9-22(32-35)18-3-1-17(2-4-18)16-33-11-13-34(14-12-33)20-7-5-19(6-8-20)26(28,29)30/h1-10,15H,11-14,16H2,(H2,31,36)
InChIKeyKTJMSKZSISHSHW-UHFFFAOYSA-N
XLogP5.09
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412225) is 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12.
What is the InChIKey of 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is KTJMSKZSISHSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O/c27-21-15-24(25(31)36)35-23(21)10-9-22(32-35)18-3-1-17(2-4-18)16-33-11-13-34(14-12-33)20-7-5-19(6-8-20)26(28,29)30/h1-10,15H,11-14,16H2,(H2,31,36).
What are the key properties of 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 513.95 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).