4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C27H25ClF3N5O2 — CID 66695639

IUPAC4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(Cl)cc4CO)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25ClF3N5O2/c1-15-10-16(2-6-20(15)26(38)34-19-4-5-19)24-13-33-25-23(32-9-8-27(29,30)31)12-22(35-36(24)25)21-7-3-18(28)11-17(21)14-37/h2-3,6-7,10-13,19,32,37H,4-5,8-9,14H2,1H3,(H,34,38)
InChIKeyQAVKSGTYTPHWQZ-UHFFFAOYSA-N
MW543.98 g/mol
LogP5.77
Rot. Bonds8

About 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 66695639) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID66695639
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Name4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(Cl)cc4CO)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25ClF3N5O2/c1-15-10-16(2-6-20(15)26(38)34-19-4-5-19)24-13-33-25-23(32-9-8-27(29,30)31)12-22(35-36(24)25)21-7-3-18(28)11-17(21)14-37/h2-3,6-7,10-13,19,32,37H,4-5,8-9,14H2,1H3,(H,34,38)
InChIKeyQAVKSGTYTPHWQZ-UHFFFAOYSA-N
XLogP5.77
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 66695639) is 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(Cl)cc4CO)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is QAVKSGTYTPHWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-15-10-16(2-6-20(15)26(38)34-19-4-5-19)24-13-33-25-23(32-9-8-27(29,30)31)12-22(35-36(24)25)21-7-3-18(28)11-17(21)14-37/h2-3,6-7,10-13,19,32,37H,4-5,8-9,14H2,1H3,(H,34,38).
What are the key properties of 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 543.98 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 66695639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).