3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C25H25F2N5O — CID 118682677

About 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118682677) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 118682677
• Molecular Formula: C25H25F2N5O
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
• SMILES: C[C@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1F
• InChI: InChI=1S/C25H25F2N5O/c1-16-11-17(15-32(16)24(33)8-5-18-3-2-4-20(26)25(18)27)14-31-10-9-22-23(31)7-6-21(30-22)19-12-28-29-13-19/h2-4,6-7,9-10,12-13,16-17H,5,8,11,14-15H2,1H3,(H,28,29)/t16-,17-/m0/s1
• InChIKey: BAGJBPDCUFGCGT-IRXDYDNUSA-N
• XLogP: 4.57
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118682677) is 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is C[C@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(F)c1F.

What is the InChIKey of 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is BAGJBPDCUFGCGT-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-16-11-17(15-32(16)24(33)8-5-18-3-2-4-20(26)25(18)27)14-31-10-9-22-23(31)7-6-21(30-22)19-12-28-29-13-19/h2-4,6-7,9-10,12-13,16-17H,5,8,11,14-15H2,1H3,(H,28,29)/t16-,17-/m0/s1.

What are the key properties of 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?

3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 449.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118682677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).