[(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate

C32H34N8O5S — CID 118890953

IUPAC[(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](OC(=O)c5cccnc5)C4)c(C)cn3n2)c1
InChIInChI=1S/C32H34N8O5S/c1-20-9-10-25(37-46(3,43)44)24(13-20)31(41)39-12-5-4-8-27(39)26-14-29-35-30(21(2)17-40(29)36-26)38-18-23(15-33)28(19-38)45-32(42)22-7-6-11-34-16-22/h6-7,9-11,13-14,16-17,23,27-28,37H,4-5,8,12,18-19H2,1-3H3/t23-,27+,28+/m1/s1
InChIKeyAQAGBJXPFFQONM-UIUQJESISA-N
MW642.74 g/mol
LogP3.67
Rot. Bonds7

About [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate

[(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate (PubChem CID 118890953) has the molecular formula C32H34N8O5S and a molecular weight of 642.74 g/mol. Its IUPAC name is [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate
PubChem CID118890953
Molecular FormulaC32H34N8O5S
Molecular Weight642.74 g/mol
Exact Mass642.24
IUPAC Name[(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](OC(=O)c5cccnc5)C4)c(C)cn3n2)c1
InChIInChI=1S/C32H34N8O5S/c1-20-9-10-25(37-46(3,43)44)24(13-20)31(41)39-12-5-4-8-27(39)26-14-29-35-30(21(2)17-40(29)36-26)38-18-23(15-33)28(19-38)45-32(42)22-7-6-11-34-16-22/h6-7,9-11,13-14,16-17,23,27-28,37H,4-5,8,12,18-19H2,1-3H3/t23-,27+,28+/m1/s1
InChIKeyAQAGBJXPFFQONM-UIUQJESISA-N
XLogP3.67
TPSA162.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate (CID 118890953) is [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](OC(=O)c5cccnc5)C4)c(C)cn3n2)c1.
What is the InChIKey of [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate?
The InChIKey is AQAGBJXPFFQONM-UIUQJESISA-N. The full InChI is InChI=1S/C32H34N8O5S/c1-20-9-10-25(37-46(3,43)44)24(13-20)31(41)39-12-5-4-8-27(39)26-14-29-35-30(21(2)17-40(29)36-26)38-18-23(15-33)28(19-38)45-32(42)22-7-6-11-34-16-22/h6-7,9-11,13-14,16-17,23,27-28,37H,4-5,8,12,18-19H2,1-3H3/t23-,27+,28+/m1/s1.
What are the key properties of [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate?
[(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate has a molecular weight of 642.74 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 118890953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).