1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one

C25H29F4N5O3 — CID 167541118

About 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one

1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one (PubChem CID 167541118) has the molecular formula C25H29F4N5O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167541118
• Molecular Formula: C25H29F4N5O3
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1F)c1ncnc2c1ccn2C[C@@]1(O)CCN(CC(C)=O)C[C@@H]1O
• InChI: InChI=1S/C25H29F4N5O3/c1-3-33(12-17-4-5-18(10-20(17)26)25(27,28)29)22-19-6-8-34(23(19)31-15-30-22)14-24(37)7-9-32(11-16(2)35)13-21(24)36/h4-6,8,10,15,21,36-37H,3,7,9,11-14H2,1-2H3/t21-,24-/m0/s1
• InChIKey: PLIVTFDRDXKKJN-URXFXBBRSA-N
• XLogP: 3.00
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

The IUPAC name of 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one (CID 167541118) is 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one is CCN(Cc1ccc(C(F)(F)F)cc1F)c1ncnc2c1ccn2C[C@@]1(O)CCN(CC(C)=O)C[C@@H]1O.

What is the InChIKey of 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

The InChIKey is PLIVTFDRDXKKJN-URXFXBBRSA-N. The full InChI is InChI=1S/C25H29F4N5O3/c1-3-33(12-17-4-5-18(10-20(17)26)25(27,28)29)22-19-6-8-34(23(19)31-15-30-22)14-24(37)7-9-32(11-16(2)35)13-21(24)36/h4-6,8,10,15,21,36-37H,3,7,9,11-14H2,1-2H3/t21-,24-/m0/s1.

What are the key properties of 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one?

1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one has a molecular weight of 523.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167541118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).