N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C29H32FN5O4S — CID 66691113

IUPACN-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCS(O)(O)CC4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32FN5O4S/c1-18-13-20(5-8-24(18)29(36)33-22-6-7-22)26-17-32-28-25(31-16-19-9-11-40(37,38)12-10-19)15-27(34-35(26)28)39-23-4-2-3-21(30)14-23/h2-5,8,13-15,17,19,22,31,37-38H,6-7,9-12,16H2,1H3,(H,33,36)
InChIKeyQPFFDKBVNRWWHC-UHFFFAOYSA-N
MW565.67 g/mol
LogP6.10
Rot. Bonds8

About N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691113) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691113
Molecular FormulaC29H32FN5O4S
Molecular Weight565.67 g/mol
Exact Mass565.22
IUPAC NameN-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCS(O)(O)CC4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H32FN5O4S/c1-18-13-20(5-8-24(18)29(36)33-22-6-7-22)26-17-32-28-25(31-16-19-9-11-40(37,38)12-10-19)15-27(34-35(26)28)39-23-4-2-3-21(30)14-23/h2-5,8,13-15,17,19,22,31,37-38H,6-7,9-12,16H2,1H3,(H,33,36)
InChIKeyQPFFDKBVNRWWHC-UHFFFAOYSA-N
XLogP6.10
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691113) is N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC4CCS(O)(O)CC4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is QPFFDKBVNRWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4S/c1-18-13-20(5-8-24(18)29(36)33-22-6-7-22)26-17-32-28-25(31-16-19-9-11-40(37,38)12-10-19)15-27(34-35(26)28)39-23-4-2-3-21(30)14-23/h2-5,8,13-15,17,19,22,31,37-38H,6-7,9-12,16H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 565.67 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).