[(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] pyridine-3-carboxylate

C31H31ClN8O5S — CID 71622149

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] pyridine-3-carboxylate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C#N)[C@@H](OC(=O)c2cccnc2)C1
InChIInChI=1S/C31H31ClN8O5S/c1-19-16-40-28(35-29(19)38-17-21(14-33)27(18-38)45-31(42)20-6-5-10-34-15-20)13-25(36-40)26-7-3-4-11-39(26)30(41)23-12-22(32)8-9-24(23)37-46(2,43)44/h5-6,8-10,12-13,15-16,21,26-27,37H,3-4,7,11,17-18H2,1-2H3/t21-,26+,27+/m1/s1
InChIKeyCAMOTTQXGFSRRN-AIGMYPEUSA-N
MW663.16 g/mol
LogP4.01
Rot. Bonds7

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] pyridine-3-carboxylate

[(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] pyridine-3-carboxylate (PubChem CID 71622149) has the molecular formula C31H31ClN8O5S and a molecular weight of 663.16 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] pyridine-3-carboxylate.

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] pyridine-3-carboxylate
PubChem CID71622149
Molecular FormulaC31H31ClN8O5S
Molecular Weight663.16 g/mol
Exact Mass662.18
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] pyridine-3-carboxylate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C#N)[C@@H](OC(=O)c2cccnc2)C1
InChIInChI=1S/C31H31ClN8O5S/c1-19-16-40-28(35-29(19)38-17-21(14-33)27(18-38)45-31(42)20-6-5-10-34-15-20)13-25(36-40)26-7-3-4-11-39(26)30(41)23-12-22(32)8-9-24(23)37-46(2,43)44/h5-6,8-10,12-13,15-16,21,26-27,37H,3-4,7,11,17-18H2,1-2H3/t21-,26+,27+/m1/s1
InChIKeyCAMOTTQXGFSRRN-AIGMYPEUSA-N
XLogP4.01
TPSA162.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.16
LogP ≤ 54.01
H-Bond Donors ≤ 51
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] pyridine-3-carboxylate 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] pyridine-3-carboxylate?
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] pyridine-3-carboxylate (CID 71622149) 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] pyridine-3-carboxylate.
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] pyridine-3-carboxylate?
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] pyridine-3-carboxylate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C#N)[C@@H](OC(=O)c2cccnc2)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] pyridine-3-carboxylate?
The InChIKey is CAMOTTQXGFSRRN-AIGMYPEUSA-N. The full InChI is InChI=1S/C31H31ClN8O5S/c1-19-16-40-28(35-29(19)38-17-21(14-33)27(18-38)45-31(42)20-6-5-10-34-15-20)13-25(36-40)26-7-3-4-11-39(26)30(41)23-12-22(32)8-9-24(23)37-46(2,43)44/h5-6,8-10,12-13,15-16,21,26-27,37H,3-4,7,11,17-18H2,1-2H3/t21-,26+,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] pyridine-3-carboxylate?
[(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] pyridine-3-carboxylate has a molecular weight of 663.16 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 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] pyridine-3-carboxylate is sourced from PubChem (CID 71622149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).