[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone

C22H20ClN5O2 — CID 178095065

About [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone

[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone (PubChem CID 178095065) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
• PubChem CID: 178095065
• Molecular Formula: C22H20ClN5O2
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.13
• IUPAC Name: [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
• SMILES: Cn1c(C(=O)N2CCOC[C@@H]2c2cccc(Cl)c2)cc2ccc(-c3cn[nH]c3)nc21
• InChI: InChI=1S/C22H20ClN5O2/c1-27-19(10-15-5-6-18(26-21(15)27)16-11-24-25-12-16)22(29)28-7-8-30-13-20(28)14-3-2-4-17(23)9-14/h2-6,9-12,20H,7-8,13H2,1H3,(H,24,25)/t20-/m1/s1
• InChIKey: CMXHKOXVMDTYBU-HXUWFJFHSA-N
• XLogP: 3.83
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.89
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone?

The IUPAC name of [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone (CID 178095065) is [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone.

What is the SMILES notation for [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone?

The canonical SMILES for [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone is Cn1c(C(=O)N2CCOC[C@@H]2c2cccc(Cl)c2)cc2ccc(-c3cn[nH]c3)nc21.

What is the InChIKey of [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone?

The InChIKey is CMXHKOXVMDTYBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-27-19(10-15-5-6-18(26-21(15)27)16-11-24-25-12-16)22(29)28-7-8-30-13-20(28)14-3-2-4-17(23)9-14/h2-6,9-12,20H,7-8,13H2,1H3,(H,24,25)/t20-/m1/s1.

What are the key properties of [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone?

[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone has a molecular weight of 421.89 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 178095065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).