N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide

C34H26F2N6O3 — CID 170789062

About N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide

N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide (PubChem CID 170789062) has the molecular formula C34H26F2N6O3 and a molecular weight of 604.62 g/mol. Its IUPAC name is N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide
• PubChem CID: 170789062
• Molecular Formula: C34H26F2N6O3
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.20
• IUPAC Name: N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide
• SMILES: CC(=O)NCc1c(F)c2cnccc2n1-n1c(-c2ccccc2F)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O
• InChI: InChI=1S/C34H26F2N6O3/c1-19(21-11-12-31-24(15-21)22-7-4-6-10-30(22)45-31)40-27-17-39-33(23-8-3-5-9-26(23)35)42(34(27)44)41-28-13-14-37-16-25(28)32(36)29(41)18-38-20(2)43/h3-17,19,40H,18H2,1-2H3,(H,38,43)/t19-/m1/s1
• InChIKey: PMEOABLUYSQADO-LJQANCHMSA-N
• XLogP: 6.56
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide?

The IUPAC name of N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide (CID 170789062) is N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide is CC(=O)NCc1c(F)c2cnccc2n1-n1c(-c2ccccc2F)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O.

What is the InChIKey of N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide?

The InChIKey is PMEOABLUYSQADO-LJQANCHMSA-N. The full InChI is InChI=1S/C34H26F2N6O3/c1-19(21-11-12-31-24(15-21)22-7-4-6-10-30(22)45-31)40-27-17-39-33(23-8-3-5-9-26(23)35)42(34(27)44)41-28-13-14-37-16-25(28)32(36)29(41)18-38-20(2)43/h3-17,19,40H,18H2,1-2H3,(H,38,43)/t19-/m1/s1.

What are the key properties of N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide?

N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide has a molecular weight of 604.62 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide is sourced from PubChem (CID 170789062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).