N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide

C23H29F2N7O3S — CID 139343510

IUPACN-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CCOCC3)n2)C1
InChIInChI=1S/C23H29F2N7O3S/c1-36(33,34)27-13-16-3-2-6-31(15-16)22-12-17(11-21(28-22)30-7-9-35-10-8-30)19-14-26-20-5-4-18(23(24)25)29-32(19)20/h4-5,11-12,14,16,23,27H,2-3,6-10,13,15H2,1H3
InChIKeyDETAPLHIQFEQQZ-UHFFFAOYSA-N
MW521.59 g/mol
LogP2.33
Rot. Bonds7

About N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139343510) has the molecular formula C23H29F2N7O3S and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID139343510
Molecular FormulaC23H29F2N7O3S
Molecular Weight521.59 g/mol
Exact Mass521.20
IUPAC NameN-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CCOCC3)n2)C1
InChIInChI=1S/C23H29F2N7O3S/c1-36(33,34)27-13-16-3-2-6-31(15-16)22-12-17(11-21(28-22)30-7-9-35-10-8-30)19-14-26-20-5-4-18(23(24)25)29-32(19)20/h4-5,11-12,14,16,23,27H,2-3,6-10,13,15H2,1H3
InChIKeyDETAPLHIQFEQQZ-UHFFFAOYSA-N
XLogP2.33
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide (CID 139343510) is N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CCOCC3)n2)C1.
What is the InChIKey of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is DETAPLHIQFEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O3S/c1-36(33,34)27-13-16-3-2-6-31(15-16)22-12-17(11-21(28-22)30-7-9-35-10-8-30)19-14-26-20-5-4-18(23(24)25)29-32(19)20/h4-5,11-12,14,16,23,27H,2-3,6-10,13,15H2,1H3.
What are the key properties of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 521.59 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).