(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C31H27F4N5O3 — CID 174197084

About (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 174197084) has the molecular formula C31H27F4N5O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174197084
• Molecular Formula: C31H27F4N5O3
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.21
• IUPAC Name: (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-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@](F)(CF)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C31H27F4N5O3/c1-17(25-11-19-13-36-9-8-24(19)39-25)38-29(43)26-12-30(33,15-32)16-40(26)27(41)14-37-28(42)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,34)35/h2-11,13,17,26,39H,12,14-16H2,1H3,(H,37,42)(H,38,43)/t17-,26+,30+/m1/s1
• InChIKey: UJMLRTZWABHYJW-XCTYOCKRSA-N
• XLogP: 4.57
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 174197084) is (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-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-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-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@](F)(CF)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F)c1cc2cnccc2[nH]1.

What is the InChIKey of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UJMLRTZWABHYJW-XCTYOCKRSA-N. The full InChI is InChI=1S/C31H27F4N5O3/c1-17(25-11-19-13-36-9-8-24(19)39-25)38-29(43)26-12-30(33,15-32)16-40(26)27(41)14-37-28(42)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,34)35/h2-11,13,17,26,39H,12,14-16H2,1H3,(H,37,42)(H,38,43)/t17-,26+,30+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).