[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

C24H32F2N4O4 — CID 66546052

IUPAC[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccn[nH]2)O3)ccc1OC(C)C
InChIInChI=1S/C24H32F2N4O4/c1-16(2)33-19-5-4-17(12-20(19)32-3)23(31)30-10-7-24(8-11-30)15-29(14-22(25)26)13-21(34-24)18-6-9-27-28-18/h4-6,9,12,16,21-22H,7-8,10-11,13-15H2,1-3H3,(H,27,28)
InChIKeyMZFCPYLYVMBPCD-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.52
Rot. Bonds7

About [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 66546052) has the molecular formula C24H32F2N4O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
PubChem CID66546052
Molecular FormulaC24H32F2N4O4
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Name[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccn[nH]2)O3)ccc1OC(C)C
InChIInChI=1S/C24H32F2N4O4/c1-16(2)33-19-5-4-17(12-20(19)32-3)23(31)30-10-7-24(8-11-30)15-29(14-22(25)26)13-21(34-24)18-6-9-27-28-18/h4-6,9,12,16,21-22H,7-8,10-11,13-15H2,1-3H3,(H,27,28)
InChIKeyMZFCPYLYVMBPCD-UHFFFAOYSA-N
XLogP3.52
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 66546052) is [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is COc1cc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccn[nH]2)O3)ccc1OC(C)C.
What is the InChIKey of [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The InChIKey is MZFCPYLYVMBPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O4/c1-16(2)33-19-5-4-17(12-20(19)32-3)23(31)30-10-7-24(8-11-30)15-29(14-22(25)26)13-21(34-24)18-6-9-27-28-18/h4-6,9,12,16,21-22H,7-8,10-11,13-15H2,1-3H3,(H,27,28).
What are the key properties of [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
[4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 478.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)-2-(1H-pyrazol-5-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 66546052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).