4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

C28H32FN9O2 — CID 164960554

About 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 164960554) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
• PubChem CID: 164960554
• Molecular Formula: C28H32FN9O2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.27
• IUPAC Name: 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
• SMILES: Cc1cc(Cc2cc(C)[nH]n2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
• InChI: InChI=1S/C28H32FN9O2/c1-18-12-23(14-24-13-19(2)34-35-24)33-27(32-18)36-8-6-28(7-9-36)26(39)37(10-11-40-28)20(3)21-4-5-25(30-15-21)38-17-22(29)16-31-38/h4-5,12-13,15-17,20H,6-11,14H2,1-3H3,(H,34,35)/t20-/m0/s1
• InChIKey: FXBDPDQXGNMXIT-FQEVSTJZSA-N
• XLogP: 3.09
• TPSA: 117.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

The IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 164960554) is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

The canonical SMILES for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is Cc1cc(Cc2cc(C)[nH]n2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.

What is the InChIKey of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

The InChIKey is FXBDPDQXGNMXIT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-18-12-23(14-24-13-19(2)34-35-24)33-27(32-18)36-8-6-28(7-9-36)26(39)37(10-11-40-28)20(3)21-4-5-25(30-15-21)38-17-22(29)16-31-38/h4-5,12-13,15-17,20H,6-11,14H2,1-3H3,(H,34,35)/t20-/m0/s1.

What are the key properties of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 545.62 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 164960554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).