[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate

C30H37ClN8O5S — CID 71622009

IUPAC[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C#N)[C@@H](OC(=O)[C@H](N)C(C)C)C1
InChIInChI=1S/C30H37ClN8O5S/c1-17(2)27(33)30(41)44-25-16-37(15-19(25)13-32)28-18(3)14-39-26(34-28)12-23(35-39)24-7-5-6-10-38(24)29(40)21-11-20(31)8-9-22(21)36-45(4,42)43/h8-9,11-12,14,17,19,24-25,27,36H,5-7,10,15-16,33H2,1-4H3/t19-,24+,25+,27-/m1/s1
InChIKeyPVTXMTFOUFWURO-VZOBGQTKSA-N
MW657.20 g/mol
LogP3.28
Rot. Bonds8

About [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate

[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 71622009) has the molecular formula C30H37ClN8O5S and a molecular weight of 657.20 g/mol. Its IUPAC name is [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID71622009
Molecular FormulaC30H37ClN8O5S
Molecular Weight657.20 g/mol
Exact Mass656.23
IUPAC Name[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C#N)[C@@H](OC(=O)[C@H](N)C(C)C)C1
InChIInChI=1S/C30H37ClN8O5S/c1-17(2)27(33)30(41)44-25-16-37(15-19(25)13-32)28-18(3)14-39-26(34-28)12-23(35-39)24-7-5-6-10-38(24)29(40)21-11-20(31)8-9-22(21)36-45(4,42)43/h8-9,11-12,14,17,19,24-25,27,36H,5-7,10,15-16,33H2,1-4H3/t19-,24+,25+,27-/m1/s1
InChIKeyPVTXMTFOUFWURO-VZOBGQTKSA-N
XLogP3.28
TPSA176.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate (CID 71622009) is [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C#N)[C@@H](OC(=O)[C@H](N)C(C)C)C1.
What is the InChIKey of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is PVTXMTFOUFWURO-VZOBGQTKSA-N. The full InChI is InChI=1S/C30H37ClN8O5S/c1-17(2)27(33)30(41)44-25-16-37(15-19(25)13-32)28-18(3)14-39-26(34-28)12-23(35-39)24-7-5-6-10-38(24)29(40)21-11-20(31)8-9-22(21)36-45(4,42)43/h8-9,11-12,14,17,19,24-25,27,36H,5-7,10,15-16,33H2,1-4H3/t19-,24+,25+,27-/m1/s1.
What are the key properties of [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate?
[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 657.20 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 71622009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).