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

C27H25ClF3N5O2S — CID 66691468

IUPAC4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccc(Cl)cc4CO)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25ClF3N5O2S/c1-15-10-16(2-6-20(15)26(38)34-19-4-5-19)22-13-33-25-21(32-9-8-27(29,30)31)12-24(35-36(22)25)39-23-7-3-18(28)11-17(23)14-37/h2-3,6-7,10-13,19,32,37H,4-5,8-9,14H2,1H3,(H,34,38)
InChIKeyQFZGOHPWUKWRPB-UHFFFAOYSA-N
MW576.04 g/mol
LogP6.26
Rot. Bonds9

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

4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 66691468) has the molecular formula C27H25ClF3N5O2S and a molecular weight of 576.04 g/mol. Its IUPAC name is 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-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]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID66691468
Molecular FormulaC27H25ClF3N5O2S
Molecular Weight576.04 g/mol
Exact Mass575.14
IUPAC Name4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccc(Cl)cc4CO)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25ClF3N5O2S/c1-15-10-16(2-6-20(15)26(38)34-19-4-5-19)22-13-33-25-21(32-9-8-27(29,30)31)12-24(35-36(22)25)39-23-7-3-18(28)11-17(23)14-37/h2-3,6-7,10-13,19,32,37H,4-5,8-9,14H2,1H3,(H,34,38)
InChIKeyQFZGOHPWUKWRPB-UHFFFAOYSA-N
XLogP6.26
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.04
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-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]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 66691468) is 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-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]sulfanyl-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]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccc(Cl)cc4CO)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is QFZGOHPWUKWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2S/c1-15-10-16(2-6-20(15)26(38)34-19-4-5-19)22-13-33-25-21(32-9-8-27(29,30)31)12-24(35-36(22)25)39-23-7-3-18(28)11-17(23)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]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 576.04 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 66691468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).