5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H20FN5O3 — CID 59753542

About 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753542) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 59753542
• Molecular Formula: C22H20FN5O3
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.16
• IUPAC Name: 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: N#Cc1cc2cc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N3CC[C@@H](O)C3)[nH]c2cn1
• InChI: InChI=1S/C22H20FN5O3/c23-15-3-1-13(2-4-15)7-19(22(31)28-6-5-17(29)12-28)27-21(30)18-9-14-8-16(10-24)25-11-20(14)26-18/h1-4,8-9,11,17,19,26,29H,5-7,12H2,(H,27,30)/t17-,19+/m1/s1
• InChIKey: PSRLCPZENBRHJV-MJGOQNOKSA-N
• XLogP: 1.51
• TPSA: 122.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753542) is 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is N#Cc1cc2cc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N3CC[C@@H](O)C3)[nH]c2cn1.

What is the InChIKey of 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is PSRLCPZENBRHJV-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-15-3-1-13(2-4-15)7-19(22(31)28-6-5-17(29)12-28)27-21(30)18-9-14-8-16(10-24)25-11-20(14)26-18/h1-4,8-9,11,17,19,26,29H,5-7,12H2,(H,27,30)/t17-,19+/m1/s1.

What are the key properties of 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).