(4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C45H52Cl2N12O6S — CID 158958010

About (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 158958010) has the molecular formula C45H52Cl2N12O6S and a molecular weight of 959.96 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 158958010
• Molecular Formula: C45H52Cl2N12O6S
• Molecular Weight: 959.96 g/mol
• Exact Mass: 958.32
• IUPAC Name: (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: C[C@@H](Oc1cc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)cn2ncc(Cl)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cn2)cn2ncc(Cl)c12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C23H27ClN6O4S.C22H25ClN6O2/c1-15(16-10-22(31)26-11-16)34-21-9-17(14-30-23(21)19(24)13-27-30)20-4-3-18(12-25-20)28-5-7-29(8-6-28)35(2,32)33;1-14(15-9-21(30)26-10-15)31-20-8-16(13-29-22(20)18(23)12-27-29)19-3-2-17(11-25-19)28-6-4-24-5-7-28/h3-4,9,12-16H,5-8,10-11H2,1-2H3,(H,26,31);2-3,8,11-15,24H,4-7,9-10H2,1H3,(H,26,30)/t15-,16-;14-,15-/m11/s1
• InChIKey: JMGJLYKQIBXFAN-GGFLWIRNSA-N
• XLogP: 4.40
• TPSA: 192.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.96
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 158958010) is (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)cn2ncc(Cl)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cn2)cn2ncc(Cl)c12)[C@H]1CNC(=O)C1.

What is the InChIKey of (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is JMGJLYKQIBXFAN-GGFLWIRNSA-N. The full InChI is InChI=1S/C23H27ClN6O4S.C22H25ClN6O2/c1-15(16-10-22(31)26-11-16)34-21-9-17(14-30-23(21)19(24)13-27-30)20-4-3-18(12-25-20)28-5-7-29(8-6-28)35(2,32)33;1-14(15-9-21(30)26-10-15)31-20-8-16(13-29-22(20)18(23)12-27-29)19-3-2-17(11-25-19)28-6-4-24-5-7-28/h3-4,9,12-16H,5-8,10-11H2,1-2H3,(H,26,31);2-3,8,11-15,24H,4-7,9-10H2,1H3,(H,26,30)/t15-,16-;14-,15-/m11/s1.

What are the key properties of (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

(4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 959.96 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-[3-chloro-6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-chloro-6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 158958010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).