2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

C21H25F2N5O2 — CID 110152411

IUPAC2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1
InChIInChI=1S/C21H25F2N5O2/c1-12-20(13(2)27-26-12)24-19(30)10-28-9-15(14-5-6-16(22)17(23)8-14)21(11-28)7-3-4-18(29)25-21/h5-6,8,15H,3-4,7,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,27)/t15-,21+/m0/s1
InChIKeyMUHSEWAGWQCRDA-YCRPNKLZSA-N
MW417.46 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (PubChem CID 110152411) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
PubChem CID110152411
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1
InChIInChI=1S/C21H25F2N5O2/c1-12-20(13(2)27-26-12)24-19(30)10-28-9-15(14-5-6-16(22)17(23)8-14)21(11-28)7-3-4-18(29)25-21/h5-6,8,15H,3-4,7,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,27)/t15-,21+/m0/s1
InChIKeyMUHSEWAGWQCRDA-YCRPNKLZSA-N
XLogP2.38
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The IUPAC name of 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (CID 110152411) is 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is Cc1n[nH]c(C)c1NC(=O)CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1.
What is the InChIKey of 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The InChIKey is MUHSEWAGWQCRDA-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-12-20(13(2)27-26-12)24-19(30)10-28-9-15(14-5-6-16(22)17(23)8-14)21(11-28)7-3-4-18(29)25-21/h5-6,8,15H,3-4,7,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,27)/t15-,21+/m0/s1.
What are the key properties of 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide has a molecular weight of 417.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 110152411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).