1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone

C21H23ClFN5O — CID 143483053

About 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone

1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 143483053) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone
• PubChem CID: 143483053
• Molecular Formula: C21H23ClFN5O
• Molecular Weight: 415.90 g/mol
• Exact Mass: 415.16
• IUPAC Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone
• SMILES: CNCC(=O)N1CCC(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C21H23ClFN5O/c1-24-12-20(29)28-8-5-13(6-9-28)19-11-15-18(4-7-25-21(15)27-19)26-14-2-3-17(23)16(22)10-14/h2-4,7,10-11,13,24H,5-6,8-9,12H2,1H3,(H2,25,26,27)
• InChIKey: ZBMYERNYCVIBLZ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone?

The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 143483053) is 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone.

What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone?

The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCC(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1.

What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone?

The InChIKey is ZBMYERNYCVIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O/c1-24-12-20(29)28-8-5-13(6-9-28)19-11-15-18(4-7-25-21(15)27-19)26-14-2-3-17(23)16(22)10-14/h2-4,7,10-11,13,24H,5-6,8-9,12H2,1H3,(H2,25,26,27).

What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone?

1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 415.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 143483053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).