N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

C26H31ClN6O2 — CID 58029337

About N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 58029337) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
• PubChem CID: 58029337
• Molecular Formula: C26H31ClN6O2
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1
• InChI: InChI=1S/C26H31ClN6O2/c1-16-9-11-31(14-16)25-17(2)15-33-24(29-25)13-22(30-33)23-6-4-5-10-32(23)26(35)20-12-19(27)7-8-21(20)28-18(3)34/h7-8,12-13,15-16,23H,4-6,9-11,14H2,1-3H3,(H,28,34)/t16-,23-/m0/s1
• InChIKey: ZJILHORUCZVXMT-HJPURHCSSA-N
• XLogP: 4.86
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (CID 58029337) is N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The InChIKey is ZJILHORUCZVXMT-HJPURHCSSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-16-9-11-31(14-16)25-17(2)15-33-24(29-25)13-22(30-33)23-6-4-5-10-32(23)26(35)20-12-19(27)7-8-21(20)28-18(3)34/h7-8,12-13,15-16,23H,4-6,9-11,14H2,1-3H3,(H,28,34)/t16-,23-/m0/s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 495.03 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 58029337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).