4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide

C25H29F4N5O3 — CID 163294665

IUPAC4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide
SMILESCOc1cc(-c2cc(C(=O)N3CCCCC34CC4)[nH]n2)c(F)cn1.O=CNCC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C17H19FN4O2.C8H10F3NO/c1-24-15-8-11(12(18)10-19-15)13-9-14(21-20-13)16(23)22-7-3-2-4-17(22)5-6-17;9-8(10,11)7-1-6(2-7,3-7)4-12-5-13/h8-10H,2-7H2,1H3,(H,20,21);5H,1-4H2,(H,12,13)
InChIKeyNDSQYHFUPZHNOJ-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.24
Rot. Bonds6

About 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide

4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide (PubChem CID 163294665) has the molecular formula C25H29F4N5O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide.

Molecular Properties

Compound Name4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide
PubChem CID163294665
Molecular FormulaC25H29F4N5O3
Molecular Weight523.53 g/mol
Exact Mass523.22
IUPAC Name4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide
SMILESCOc1cc(-c2cc(C(=O)N3CCCCC34CC4)[nH]n2)c(F)cn1.O=CNCC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C17H19FN4O2.C8H10F3NO/c1-24-15-8-11(12(18)10-19-15)13-9-14(21-20-13)16(23)22-7-3-2-4-17(22)5-6-17;9-8(10,11)7-1-6(2-7,3-7)4-12-5-13/h8-10H,2-7H2,1H3,(H,20,21);5H,1-4H2,(H,12,13)
InChIKeyNDSQYHFUPZHNOJ-UHFFFAOYSA-N
XLogP4.24
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide?
The IUPAC name of 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide (CID 163294665) is 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide.
What is the SMILES notation for 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide?
The canonical SMILES for 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide is COc1cc(-c2cc(C(=O)N3CCCCC34CC4)[nH]n2)c(F)cn1.O=CNCC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide?
The InChIKey is NDSQYHFUPZHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2.C8H10F3NO/c1-24-15-8-11(12(18)10-19-15)13-9-14(21-20-13)16(23)22-7-3-2-4-17(22)5-6-17;9-8(10,11)7-1-6(2-7,3-7)4-12-5-13/h8-10H,2-7H2,1H3,(H,20,21);5H,1-4H2,(H,12,13).
What are the key properties of 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide?
4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide has a molecular weight of 523.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaspiro[2.5]octan-4-yl-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]formamide is sourced from PubChem (CID 163294665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).