N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C24H29ClFN7O3S — CID 76668478

IUPACN-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C(F)C1
InChIInChI=1S/C24H29ClFN7O3S/c1-14-11-33-22(28-23(14)31-12-17(26)18(27)13-31)10-20(29-33)21-5-3-4-8-32(21)24(34)16-9-15(25)6-7-19(16)30-37(2,35)36/h6-7,9-11,17-18,21,30H,3-5,8,12-13,27H2,1-2H3
InChIKeyJRFGVVMHDIFGDS-UHFFFAOYSA-N
MW550.06 g/mol
LogP2.92
Rot. Bonds5

About N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 76668478) has the molecular formula C24H29ClFN7O3S and a molecular weight of 550.06 g/mol. Its IUPAC name is N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID76668478
Molecular FormulaC24H29ClFN7O3S
Molecular Weight550.06 g/mol
Exact Mass549.17
IUPAC NameN-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C(F)C1
InChIInChI=1S/C24H29ClFN7O3S/c1-14-11-33-22(28-23(14)31-12-17(26)18(27)13-31)10-20(29-33)21-5-3-4-8-32(21)24(34)16-9-15(25)6-7-19(16)30-37(2,35)36/h6-7,9-11,17-18,21,30H,3-5,8,12-13,27H2,1-2H3
InChIKeyJRFGVVMHDIFGDS-UHFFFAOYSA-N
XLogP2.92
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 76668478) is N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C(F)C1.
What is the InChIKey of N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is JRFGVVMHDIFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN7O3S/c1-14-11-33-22(28-23(14)31-12-17(26)18(27)13-31)10-20(29-33)21-5-3-4-8-32(21)24(34)16-9-15(25)6-7-19(16)30-37(2,35)36/h6-7,9-11,17-18,21,30H,3-5,8,12-13,27H2,1-2H3.
What are the key properties of N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 550.06 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-(3-amino-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 76668478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).