N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C27H22F7N5O — CID 71735600

IUPACN-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(F)(F)c4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H22F7N5O/c1-14-10-15(2-6-18(14)25(40)37-17-4-5-17)22-13-36-24-21(35-9-8-26(30,31)32)12-23(38-39(22)24)27(33,34)19-11-16(28)3-7-20(19)29/h2-3,6-7,10-13,17,35H,4-5,8-9H2,1H3,(H,37,40)
InChIKeyXYWOGFYVZOWEAY-UHFFFAOYSA-N
MW565.49 g/mol
LogP6.38
Rot. Bonds8

About N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 71735600) has the molecular formula C27H22F7N5O and a molecular weight of 565.49 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID71735600
Molecular FormulaC27H22F7N5O
Molecular Weight565.49 g/mol
Exact Mass565.17
IUPAC NameN-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(F)(F)c4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H22F7N5O/c1-14-10-15(2-6-18(14)25(40)37-17-4-5-17)22-13-36-24-21(35-9-8-26(30,31)32)12-23(38-39(22)24)27(33,34)19-11-16(28)3-7-20(19)29/h2-3,6-7,10-13,17,35H,4-5,8-9H2,1H3,(H,37,40)
InChIKeyXYWOGFYVZOWEAY-UHFFFAOYSA-N
XLogP6.38
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 71735600) is N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(F)(F)c4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is XYWOGFYVZOWEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F7N5O/c1-14-10-15(2-6-18(14)25(40)37-17-4-5-17)22-13-36-24-21(35-9-8-26(30,31)32)12-23(38-39(22)24)27(33,34)19-11-16(28)3-7-20(19)29/h2-3,6-7,10-13,17,35H,4-5,8-9H2,1H3,(H,37,40).
What are the key properties of N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 565.49 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-difluoromethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 71735600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).