N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C30H32FN5OS2 — CID 66691338

IUPACN-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(F)cc(Sc2cc(NCC3CCSCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
InChIInChI=1S/C30H32FN5OS2/c1-18-11-22(31)14-24(12-18)39-28-15-26(32-16-20-7-9-38-10-8-20)29-33-17-27(36(29)35-28)21-3-6-25(19(2)13-21)30(37)34-23-4-5-23/h3,6,11-15,17,20,23,32H,4-5,7-10,16H2,1-2H3,(H,34,37)
InChIKeyNATSWSNSBBFYKO-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.75
Rot. Bonds8

About N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691338) has the molecular formula C30H32FN5OS2 and a molecular weight of 561.75 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691338
Molecular FormulaC30H32FN5OS2
Molecular Weight561.75 g/mol
Exact Mass561.20
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(F)cc(Sc2cc(NCC3CCSCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1
InChIInChI=1S/C30H32FN5OS2/c1-18-11-22(31)14-24(12-18)39-28-15-26(32-16-20-7-9-38-10-8-20)29-33-17-27(36(29)35-28)21-3-6-25(19(2)13-21)30(37)34-23-4-5-23/h3,6,11-15,17,20,23,32H,4-5,7-10,16H2,1-2H3,(H,34,37)
InChIKeyNATSWSNSBBFYKO-UHFFFAOYSA-N
XLogP6.75
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691338) is N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(F)cc(Sc2cc(NCC3CCSCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is NATSWSNSBBFYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5OS2/c1-18-11-22(31)14-24(12-18)39-28-15-26(32-16-20-7-9-38-10-8-20)29-33-17-27(36(29)35-28)21-3-6-25(19(2)13-21)30(37)34-23-4-5-23/h3,6,11-15,17,20,23,32H,4-5,7-10,16H2,1-2H3,(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 561.75 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenyl)sulfanyl-8-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).