1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

C26H29F4N5O2 — CID 167552906

About 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (PubChem CID 167552906) has the molecular formula C26H29F4N5O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167552906
• Molecular Formula: C26H29F4N5O2
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.23
• IUPAC Name: 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)C(O)C1
• InChI: InChI=1S/C26H29F4N5O2/c1-16(36)10-33-9-8-18(22(37)14-33)12-34-13-21(27)23-24(34)31-15-32-25(23)35(20-6-7-20)11-17-2-4-19(5-3-17)26(28,29)30/h2-5,13,15,18,20,22,37H,6-12,14H2,1H3
• InChIKey: DFQUMGXGAWUVCT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The IUPAC name of 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (CID 167552906) is 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)C(O)C1.

What is the InChIKey of 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The InChIKey is DFQUMGXGAWUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O2/c1-16(36)10-33-9-8-18(22(37)14-33)12-34-13-21(27)23-24(34)31-15-32-25(23)35(20-6-7-20)11-17-2-4-19(5-3-17)26(28,29)30/h2-5,13,15,18,20,22,37H,6-12,14H2,1H3.

What are the key properties of 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one has a molecular weight of 519.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167552906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).