(2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C30H27F2N5O5 — CID 174197308

About (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 174197308) has the molecular formula C30H27F2N5O5 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174197308
• Molecular Formula: C30H27F2N5O5
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc2oc3ccccc3c2c1)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C30H27F2N5O5/c1-16(23-11-18-13-33-9-8-22(18)36-23)35-29(40)24-12-19(41-30(31)32)15-37(24)27(38)14-34-28(39)17-6-7-26-21(10-17)20-4-2-3-5-25(20)42-26/h2-11,13,16,19,24,30,36H,12,14-15H2,1H3,(H,34,39)(H,35,40)/t16-,19-,24+/m1/s1
• InChIKey: DZOWHBRAPZLYDM-XKPFWTEKSA-N
• XLogP: 4.28
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 174197308) is (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc2oc3ccccc3c2c1)c1cc2cnccc2[nH]1.

What is the InChIKey of (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DZOWHBRAPZLYDM-XKPFWTEKSA-N. The full InChI is InChI=1S/C30H27F2N5O5/c1-16(23-11-18-13-33-9-8-22(18)36-23)35-29(40)24-12-19(41-30(31)32)15-37(24)27(38)14-34-28(39)17-6-7-26-21(10-17)20-4-2-3-5-25(20)42-26/h2-11,13,16,19,24,30,36H,12,14-15H2,1H3,(H,34,39)(H,35,40)/t16-,19-,24+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).