3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C32H34F3N7O2 — CID 146714763

IUPAC3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O2/c1-3-40-12-14-41(15-13-40)18-23-8-9-24(17-26(23)32(33,34)35)36-31(44)22-5-4-20(2)25(16-22)27-10-11-29-37-28(19-42(29)39-27)38-30(43)21-6-7-21/h4-5,8-11,16-17,19,21H,3,6-7,12-15,18H2,1-2H3,(H,36,44)(H,38,43)
InChIKeyRDEVSNJKMWNNQP-UHFFFAOYSA-N
MW605.67 g/mol
LogP5.46
Rot. Bonds8

About 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 146714763) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID146714763
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O2/c1-3-40-12-14-41(15-13-40)18-23-8-9-24(17-26(23)32(33,34)35)36-31(44)22-5-4-20(2)25(16-22)27-10-11-29-37-28(19-42(29)39-27)38-30(43)21-6-7-21/h4-5,8-11,16-17,19,21H,3,6-7,12-15,18H2,1-2H3,(H,36,44)(H,38,43)
InChIKeyRDEVSNJKMWNNQP-UHFFFAOYSA-N
XLogP5.46
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 146714763) is 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is RDEVSNJKMWNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-3-40-12-14-41(15-13-40)18-23-8-9-24(17-26(23)32(33,34)35)36-31(44)22-5-4-20(2)25(16-22)27-10-11-29-37-28(19-42(29)39-27)38-30(43)21-6-7-21/h4-5,8-11,16-17,19,21H,3,6-7,12-15,18H2,1-2H3,(H,36,44)(H,38,43).
What are the key properties of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 605.67 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 146714763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).