N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide

C20H25F2N7O3S — CID 139343984

IUPACN-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCC(O)c1ccc2ncc(-c3cc(N4C[C@@H](CNS(C)(=O)=O)C(F)(F)[C@@H](C)C4)ncn3)n2n1
InChIInChI=1S/C20H25F2N7O3S/c1-12-9-28(10-14(20(12,21)22)7-26-33(3,31)32)19-6-16(24-11-25-19)17-8-23-18-5-4-15(13(2)30)27-29(17)18/h4-6,8,11-14,26,30H,7,9-10H2,1-3H3/t12-,13?,14+/m0/s1
InChIKeyFXOKJWUKSOCTQC-SMEJFCCLSA-N
MW481.53 g/mol
LogP1.50
Rot. Bonds6

About N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide

N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139343984) has the molecular formula C20H25F2N7O3S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide
PubChem CID139343984
Molecular FormulaC20H25F2N7O3S
Molecular Weight481.53 g/mol
Exact Mass481.17
IUPAC NameN-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCC(O)c1ccc2ncc(-c3cc(N4C[C@@H](CNS(C)(=O)=O)C(F)(F)[C@@H](C)C4)ncn3)n2n1
InChIInChI=1S/C20H25F2N7O3S/c1-12-9-28(10-14(20(12,21)22)7-26-33(3,31)32)19-6-16(24-11-25-19)17-8-23-18-5-4-15(13(2)30)27-29(17)18/h4-6,8,11-14,26,30H,7,9-10H2,1-3H3/t12-,13?,14+/m0/s1
InChIKeyFXOKJWUKSOCTQC-SMEJFCCLSA-N
XLogP1.50
TPSA125.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide (CID 139343984) is N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide is CC(O)c1ccc2ncc(-c3cc(N4C[C@@H](CNS(C)(=O)=O)C(F)(F)[C@@H](C)C4)ncn3)n2n1.
What is the InChIKey of N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is FXOKJWUKSOCTQC-SMEJFCCLSA-N. The full InChI is InChI=1S/C20H25F2N7O3S/c1-12-9-28(10-14(20(12,21)22)7-26-33(3,31)32)19-6-16(24-11-25-19)17-8-23-18-5-4-15(13(2)30)27-29(17)18/h4-6,8,11-14,26,30H,7,9-10H2,1-3H3/t12-,13?,14+/m0/s1.
What are the key properties of N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-4,4-difluoro-1-[6-[6-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).