4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

C32H32F3N5O3 — CID 170962539

About 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 170962539) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 170962539
• Molecular Formula: C32H32F3N5O3
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.25
• IUPAC Name: 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
• SMILES: C=C(N[C@H](C)c1cc2cnccc2[nH]1)[C@@H]1C[C@](F)(COC)CN1C(=O)CNC(=O)c1ccc(-c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C32H32F3N5O3/c1-19(28-12-23-15-36-11-10-27(23)39-28)38-20(2)29-14-32(35,18-43-3)17-40(29)30(41)16-37-31(42)22-6-4-21(5-7-22)25-9-8-24(33)13-26(25)34/h4-13,15,19,29,38-39H,2,14,16-18H2,1,3H3,(H,37,42)/t19-,29+,32-/m1/s1
• InChIKey: PLVYAPJILVMWTH-AKOXIOPESA-N
• XLogP: 5.06
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 170962539) is 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is C=C(N[C@H](C)c1cc2cnccc2[nH]1)[C@@H]1C[C@](F)(COC)CN1C(=O)CNC(=O)c1ccc(-c2ccc(F)cc2F)cc1.

What is the InChIKey of 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is PLVYAPJILVMWTH-AKOXIOPESA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-19(28-12-23-15-36-11-10-27(23)39-28)38-20(2)29-14-32(35,18-43-3)17-40(29)30(41)16-37-31(42)22-6-4-21(5-7-22)25-9-8-24(33)13-26(25)34/h4-13,15,19,29,38-39H,2,14,16-18H2,1,3H3,(H,37,42)/t19-,29+,32-/m1/s1.

What are the key properties of 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 591.63 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorophenyl)-N-[2-[(2S,4R)-4-fluoro-4-(methoxymethyl)-2-[1-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]amino]ethenyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 170962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).