N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C23H28ClN7O4S — CID 126537110

IUPACN-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3C[C@@H](N)[C@@H](O)C3)ccc2n1
InChIInChI=1S/C23H28ClN7O4S/c1-36(34,35)28-17-6-5-14(24)10-15(17)23(33)30-9-3-2-4-19(30)18-12-31-21(26-18)7-8-22(27-31)29-11-16(25)20(32)13-29/h5-8,10,12,16,19-20,28,32H,2-4,9,11,13,25H2,1H3/t16-,19+,20+/m1/s1
InChIKeyJPRDOHOFMUGTBC-UXPWSPDFSA-N
MW534.04 g/mol
LogP1.63
Rot. Bonds5

About N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 126537110) has the molecular formula C23H28ClN7O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID126537110
Molecular FormulaC23H28ClN7O4S
Molecular Weight534.04 g/mol
Exact Mass533.16
IUPAC NameN-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3C[C@@H](N)[C@@H](O)C3)ccc2n1
InChIInChI=1S/C23H28ClN7O4S/c1-36(34,35)28-17-6-5-14(24)10-15(17)23(33)30-9-3-2-4-19(30)18-12-31-21(26-18)7-8-22(27-31)29-11-16(25)20(32)13-29/h5-8,10,12,16,19-20,28,32H,2-4,9,11,13,25H2,1H3/t16-,19+,20+/m1/s1
InChIKeyJPRDOHOFMUGTBC-UXPWSPDFSA-N
XLogP1.63
TPSA146.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 131996113
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
CID 58029805
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
N-[4-chloro-2-[2-[5-(4-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 76668414
N-[4-chloro-2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030272
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-oxoazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 158784219
N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 76668362
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-ethynylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029422
N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 131996366
N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-8-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide;N-[2-[(2S)-2-[6-(azetidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 162107541
N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 130205183

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 126537110) is N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3C[C@@H](N)[C@@H](O)C3)ccc2n1.
What is the InChIKey of N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is JPRDOHOFMUGTBC-UXPWSPDFSA-N. The full InChI is InChI=1S/C23H28ClN7O4S/c1-36(34,35)28-17-6-5-14(24)10-15(17)23(33)30-9-3-2-4-19(30)18-12-31-21(26-18)7-8-22(27-31)29-11-16(25)20(32)13-29/h5-8,10,12,16,19-20,28,32H,2-4,9,11,13,25H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 534.04 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[6-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 126537110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).