(4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

C24H29F3N6O4 — CID 57495358

About (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

(4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 57495358) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
• PubChem CID: 57495358
• Molecular Formula: C24H29F3N6O4
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.22
• IUPAC Name: (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
• SMILES: COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C24H29F3N6O4/c1-36-22-19(24(25,26)27)10-15(11-28-22)32-9-5-20-18(13-32)21(30-14-29-20)37-17-4-8-33(12-17)23(35)31-6-2-16(34)3-7-31/h10-11,14,16-17,34H,2-9,12-13H2,1H3/t17-/m0/s1
• InChIKey: GKFVFXNZRIBRJO-KRWDZBQOSA-N
• XLogP: 2.49
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (CID 57495358) is (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

The InChIKey is GKFVFXNZRIBRJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29F3N6O4/c1-36-22-19(24(25,26)27)10-15(11-28-22)32-9-5-20-18(13-32)21(30-14-29-20)37-17-4-8-33(12-17)23(35)31-6-2-16(34)3-7-31/h10-11,14,16-17,34H,2-9,12-13H2,1H3/t17-/m0/s1.

What are the key properties of (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

(4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 522.53 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 57495358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).