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

C26H31N7O4S — CID 71621867

IUPACN-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](O)C4)c(C)cn3n2)c1
InChIInChI=1S/C26H31N7O4S/c1-16-7-8-20(30-38(3,36)37)19(10-16)26(35)32-9-5-4-6-22(32)21-11-24-28-25(17(2)13-33(24)29-21)31-14-18(12-27)23(34)15-31/h7-8,10-11,13,18,22-23,30,34H,4-6,9,14-15H2,1-3H3/t18-,22+,23+/m1/s1
InChIKeyIGNVSAKBWBXYEY-LEOXJPRUSA-N
MW537.65 g/mol
LogP2.41
Rot. Bonds5

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

N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 71621867) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID71621867
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC NameN-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](O)C4)c(C)cn3n2)c1
InChIInChI=1S/C26H31N7O4S/c1-16-7-8-20(30-38(3,36)37)19(10-16)26(35)32-9-5-4-6-22(32)21-11-24-28-25(17(2)13-33(24)29-21)31-14-18(12-27)23(34)15-31/h7-8,10-11,13,18,22-23,30,34H,4-6,9,14-15H2,1-3H3/t18-,22+,23+/m1/s1
InChIKeyIGNVSAKBWBXYEY-LEOXJPRUSA-N
XLogP2.41
TPSA143.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 71621867) is N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](O)C4)c(C)cn3n2)c1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is IGNVSAKBWBXYEY-LEOXJPRUSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-16-7-8-20(30-38(3,36)37)19(10-16)26(35)32-9-5-4-6-22(32)21-11-24-28-25(17(2)13-33(24)29-21)31-14-18(12-27)23(34)15-31/h7-8,10-11,13,18,22-23,30,34H,4-6,9,14-15H2,1-3H3/t18-,22+,23+/m1/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 2.41, 5 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-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 71621867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).