(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one

C22H26F2N4O2 — CID 92562784

IUPAC(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1ccnn1CCC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1
InChIInChI=1S/C22H26F2N4O2/c1-15-5-8-25-28(15)9-6-21(30)27-13-19(16-10-17(23)12-18(24)11-16)22(14-27)7-3-2-4-20(29)26-22/h5,8,10-12,19H,2-4,6-7,9,13-14H2,1H3,(H,26,29)/t19-,22+/m0/s1
InChIKeyOFRRNQVQLZTDKG-SIKLNZKXSA-N
MW416.47 g/mol
LogP2.91
Rot. Bonds4

About (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92562784) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92562784
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1ccnn1CCC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1
InChIInChI=1S/C22H26F2N4O2/c1-15-5-8-25-28(15)9-6-21(30)27-13-19(16-10-17(23)12-18(24)11-16)22(14-27)7-3-2-4-20(29)26-22/h5,8,10-12,19H,2-4,6-7,9,13-14H2,1H3,(H,26,29)/t19-,22+/m0/s1
InChIKeyOFRRNQVQLZTDKG-SIKLNZKXSA-N
XLogP2.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 92562784) is (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one is Cc1ccnn1CCC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1.
What is the InChIKey of (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is OFRRNQVQLZTDKG-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-15-5-8-25-28(15)9-6-21(30)27-13-19(16-10-17(23)12-18(24)11-16)22(14-27)7-3-2-4-20(29)26-22/h5,8,10-12,19H,2-4,6-7,9,13-14H2,1H3,(H,26,29)/t19-,22+/m0/s1.
What are the key properties of (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 416.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92562784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).