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

C26H31N7O3S — CID 58029938

IUPACN-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-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(N4CC[C@@H](C#N)C4)c(C)cn3n2)c1
InChIInChI=1S/C26H31N7O3S/c1-17-7-8-21(30-37(3,35)36)20(12-17)26(34)32-10-5-4-6-23(32)22-13-24-28-25(18(2)15-33(24)29-22)31-11-9-19(14-27)16-31/h7-8,12-13,15,19,23,30H,4-6,9-11,16H2,1-3H3/t19-,23-/m0/s1
InChIKeyRLFZBKNUHPPXLN-CVDCTZTESA-N
MW521.65 g/mol
LogP3.43
Rot. Bonds5

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

N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 58029938) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID58029938
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-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(N4CC[C@@H](C#N)C4)c(C)cn3n2)c1
InChIInChI=1S/C26H31N7O3S/c1-17-7-8-21(30-37(3,35)36)20(12-17)26(34)32-10-5-4-6-23(32)22-13-24-28-25(18(2)15-33(24)29-22)31-11-9-19(14-27)16-31/h7-8,12-13,15,19,23,30H,4-6,9-11,16H2,1-3H3/t19-,23-/m0/s1
InChIKeyRLFZBKNUHPPXLN-CVDCTZTESA-N
XLogP3.43
TPSA123.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-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-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 58029938) is N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-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-[(3R)-3-cyanopyrrolidin-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-[(3R)-3-cyanopyrrolidin-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(N4CC[C@@H](C#N)C4)c(C)cn3n2)c1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is RLFZBKNUHPPXLN-CVDCTZTESA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-17-7-8-21(30-37(3,35)36)20(12-17)26(34)32-10-5-4-6-23(32)22-13-24-28-25(18(2)15-33(24)29-22)31-11-9-19(14-27)16-31/h7-8,12-13,15,19,23,30H,4-6,9-11,16H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 521.65 g/mol, XLogP of 3.43, 5 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-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 58029938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).