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

C26H28F2N10O2 — CID 164624422

IUPAC9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2nc(N3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)ncc2F)n[nH]1
InChIInChI=1S/C26H28F2N10O2/c1-16-11-21(35-34-16)32-23-20(28)14-30-25(33-23)36-7-5-26(6-8-36)24(39)37(9-10-40-26)17(2)18-3-4-22(29-12-18)38-15-19(27)13-31-38/h3-4,11-15,17H,5-10H2,1-2H3,(H2,30,32,33,34,35)/t17-/m0/s1
InChIKeyQSVIWXYSERMEHD-KRWDZBQOSA-N
MW550.57 g/mol
LogP3.07
Rot. Bonds6

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

9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 164624422) has the molecular formula C26H28F2N10O2 and a molecular weight of 550.57 g/mol. Its IUPAC name is 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID164624422
Molecular FormulaC26H28F2N10O2
Molecular Weight550.57 g/mol
Exact Mass550.24
IUPAC Name9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2nc(N3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)ncc2F)n[nH]1
InChIInChI=1S/C26H28F2N10O2/c1-16-11-21(35-34-16)32-23-20(28)14-30-25(33-23)36-7-5-26(6-8-36)24(39)37(9-10-40-26)17(2)18-3-4-22(29-12-18)38-15-19(27)13-31-38/h3-4,11-15,17H,5-10H2,1-2H3,(H2,30,32,33,34,35)/t17-/m0/s1
InChIKeyQSVIWXYSERMEHD-KRWDZBQOSA-N
XLogP3.07
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 164624422) is 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is Cc1cc(Nc2nc(N3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)ncc2F)n[nH]1.
What is the InChIKey of 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is QSVIWXYSERMEHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28F2N10O2/c1-16-11-21(35-34-16)32-23-20(28)14-30-25(33-23)36-7-5-26(6-8-36)24(39)37(9-10-40-26)17(2)18-3-4-22(29-12-18)38-15-19(27)13-31-38/h3-4,11-15,17H,5-10H2,1-2H3,(H2,30,32,33,34,35)/t17-/m0/s1.
What are the key properties of 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 550.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 164624422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).