5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H21ClF2N4O3 — CID 162379481

About 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 162379481) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 162379481
• Molecular Formula: C22H21ClF2N4O3
• Molecular Weight: 462.88 g/mol
• Exact Mass: 462.13
• IUPAC Name: 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)N1CCCC(O)C1)c1cc2cc(Cl)cnc2[nH]1
• InChI: InChI=1S/C22H21ClF2N4O3/c23-14-6-13-8-18(27-20(13)26-10-14)21(31)28-19(7-12-3-4-15(24)9-17(12)25)22(32)29-5-1-2-16(30)11-29/h3-4,6,8-10,16,19,30H,1-2,5,7,11H2,(H,26,27)(H,28,31)/t16?,19-/m0/s1
• InChIKey: YFLPBXDKTYQVNK-CVMIBEPCSA-N
• XLogP: 2.82
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.88
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 162379481) is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)N1CCCC(O)C1)c1cc2cc(Cl)cnc2[nH]1.

What is the InChIKey of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is YFLPBXDKTYQVNK-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c23-14-6-13-8-18(27-20(13)26-10-14)21(31)28-19(7-12-3-4-15(24)9-17(12)25)22(32)29-5-1-2-16(30)11-29/h3-4,6,8-10,16,19,30H,1-2,5,7,11H2,(H,26,27)(H,28,31)/t16?,19-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 162379481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).