1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone

C25H29ClF3N5O2 — CID 155686706

About 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone

1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone (PubChem CID 155686706) has the molecular formula C25H29ClF3N5O2 and a molecular weight of 523.99 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone
• PubChem CID: 155686706
• Molecular Formula: C25H29ClF3N5O2
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone
• SMILES: CC(=O)N1CCCCC(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CC1
• InChI: InChI=1S/C25H29ClF3N5O2/c1-14(17-7-5-8-18(21(17)27)22(28)29)30-23-19-12-34(13-20(19)31-25(26)32-23)24(36)16-6-3-4-10-33(11-9-16)15(2)35/h5,7-8,14,16,22H,3-4,6,9-13H2,1-2H3,(H,30,31,32)/t14-,16?/m1/s1
• InChIKey: OTBONJYVXWLSOZ-IURRXHLWSA-N
• XLogP: 5.26
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone?

The IUPAC name of 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone (CID 155686706) is 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone is CC(=O)N1CCCCC(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CC1.

What is the InChIKey of 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone?

The InChIKey is OTBONJYVXWLSOZ-IURRXHLWSA-N. The full InChI is InChI=1S/C25H29ClF3N5O2/c1-14(17-7-5-8-18(21(17)27)22(28)29)30-23-19-12-34(13-20(19)31-25(26)32-23)24(36)16-6-3-4-10-33(11-9-16)15(2)35/h5,7-8,14,16,22H,3-4,6,9-13H2,1-2H3,(H,30,31,32)/t14-,16?/m1/s1.

What are the key properties of 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone?

1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone has a molecular weight of 523.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]azocan-1-yl]ethanone is sourced from PubChem (CID 155686706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).