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

C24H28ClN9O4S — CID 56599168

IUPACN-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-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)cc2nc1N1C[C@@H](O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C24H28ClN9O4S/c1-14-11-34-22(27-23(14)32-12-19(28-31-26)21(35)13-32)10-18(29-34)20-5-3-4-8-33(20)24(36)16-9-15(25)6-7-17(16)30-39(2,37)38/h6-7,9-11,19-21,30,35H,3-5,8,12-13H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyDEXHCSKTDMCHNY-PCCBWWKXSA-N
MW574.07 g/mol
LogP3.29
Rot. Bonds6

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

N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 56599168) has the molecular formula C24H28ClN9O4S and a molecular weight of 574.07 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID56599168
Molecular FormulaC24H28ClN9O4S
Molecular Weight574.07 g/mol
Exact Mass573.17
IUPAC NameN-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-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)cc2nc1N1C[C@@H](O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C24H28ClN9O4S/c1-14-11-34-22(27-23(14)32-12-19(28-31-26)21(35)13-32)10-18(29-34)20-5-3-4-8-33(20)24(36)16-9-15(25)6-7-17(16)30-39(2,37)38/h6-7,9-11,19-21,30,35H,3-5,8,12-13H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyDEXHCSKTDMCHNY-PCCBWWKXSA-N
XLogP3.29
TPSA168.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.07
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3S,4R)-3-azido-4-hydroxypyrrolidin-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-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 56599168) is N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-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-[(3S,4R)-3-azido-4-hydroxypyrrolidin-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-[(3S,4R)-3-azido-4-hydroxypyrrolidin-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)cc2nc1N1C[C@@H](O)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is DEXHCSKTDMCHNY-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H28ClN9O4S/c1-14-11-34-22(27-23(14)32-12-19(28-31-26)21(35)13-32)10-18(29-34)20-5-3-4-8-33(20)24(36)16-9-15(25)6-7-17(16)30-39(2,37)38/h6-7,9-11,19-21,30,35H,3-5,8,12-13H2,1-2H3/t19-,20-,21+/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 574.07 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[(3S,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 56599168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).