(3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C25H26F2N4O — CID 25101878

About (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 25101878) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

• Compound Name: (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
• PubChem CID: 25101878
• Molecular Formula: C25H26F2N4O
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
• SMILES: O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NC/C=C/c2cncc(F)c2)CC1
• InChI: InChI=1S/C25H26F2N4O/c26-20-12-17(13-28-14-20)2-1-9-29-21-7-10-30(11-8-21)15-19-16-31-23(32)6-4-18-3-5-22(27)24(19)25(18)31/h1-6,12-14,19,21,29H,7-11,15-16H2/b2-1+/t19-/m1/s1
• InChIKey: PKRLWNKNABMHCX-VQSDEBNRSA-N
• XLogP: 3.54
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?

The IUPAC name of (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 25101878) is (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

What is the SMILES notation for (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?

The canonical SMILES for (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NC/C=C/c2cncc(F)c2)CC1.

What is the InChIKey of (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?

The InChIKey is PKRLWNKNABMHCX-VQSDEBNRSA-N. The full InChI is InChI=1S/C25H26F2N4O/c26-20-12-17(13-28-14-20)2-1-9-29-21-7-10-30(11-8-21)15-19-16-31-23(32)6-4-18-3-5-22(27)24(19)25(18)31/h1-6,12-14,19,21,29H,7-11,15-16H2/b2-1+/t19-/m1/s1.

What are the key properties of (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?

(3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 436.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 25101878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).