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

C24H27ClFN9O3S — CID 58029712

IUPACN-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)C(N=[N+]=[N-])C1
InChIInChI=1S/C24H27ClFN9O3S/c1-14-11-35-22(28-23(14)33-12-17(26)20(13-33)29-32-27)10-19(30-35)21-5-3-4-8-34(21)24(36)16-9-15(25)6-7-18(16)31-39(2,37)38/h6-7,9-11,17,20-21,31H,3-5,8,12-13H2,1-2H3/t17?,20?,21-/m0/s1
InChIKeyFGXUFVCZNLENDO-JITJBCMDSA-N
MW576.06 g/mol
LogP4.27
Rot. Bonds6

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

N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 58029712) has the molecular formula C24H27ClFN9O3S and a molecular weight of 576.06 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID58029712
Molecular FormulaC24H27ClFN9O3S
Molecular Weight576.06 g/mol
Exact Mass575.16
IUPAC NameN-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)C(N=[N+]=[N-])C1
InChIInChI=1S/C24H27ClFN9O3S/c1-14-11-35-22(28-23(14)33-12-17(26)20(13-33)29-32-27)10-19(30-35)21-5-3-4-8-34(21)24(36)16-9-15(25)6-7-18(16)31-39(2,37)38/h6-7,9-11,17,20-21,31H,3-5,8,12-13H2,1-2H3/t17?,20?,21-/m0/s1
InChIKeyFGXUFVCZNLENDO-JITJBCMDSA-N
XLogP4.27
TPSA148.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.06
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 58029712) is N-[2-[(2S)-2-[5-(3-azido-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-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)C(N=[N+]=[N-])C1.
What is the InChIKey of N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is FGXUFVCZNLENDO-JITJBCMDSA-N. The full InChI is InChI=1S/C24H27ClFN9O3S/c1-14-11-35-22(28-23(14)33-12-17(26)20(13-33)29-32-27)10-19(30-35)21-5-3-4-8-34(21)24(36)16-9-15(25)6-7-18(16)31-39(2,37)38/h6-7,9-11,17,20-21,31H,3-5,8,12-13H2,1-2H3/t17?,20?,21-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 576.06 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(3-azido-4-fluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58029712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).