2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C26H26F3N5O3 — CID 130249013

IUPAC2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESCc1c(-c2cc(C(=O)NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)cc(C(F)(F)F)c2)cnn1C
InChIInChI=1S/C26H26F3N5O3/c1-14-21(13-32-34(14)2)15-6-16(8-17(7-15)26(27,28)29)23(36)33-18-9-25(10-18)11-19(12-25)37-24-20(22(30)35)4-3-5-31-24/h3-8,13,18-19H,9-12H2,1-2H3,(H2,30,35)(H,33,36)
InChIKeyWECPPVMJZYWTQR-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.03
Rot. Bonds6

About 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 130249013) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID130249013
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESCc1c(-c2cc(C(=O)NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)cc(C(F)(F)F)c2)cnn1C
InChIInChI=1S/C26H26F3N5O3/c1-14-21(13-32-34(14)2)15-6-16(8-17(7-15)26(27,28)29)23(36)33-18-9-25(10-18)11-19(12-25)37-24-20(22(30)35)4-3-5-31-24/h3-8,13,18-19H,9-12H2,1-2H3,(H2,30,35)(H,33,36)
InChIKeyWECPPVMJZYWTQR-UHFFFAOYSA-N
XLogP4.03
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 130249013) is 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is Cc1c(-c2cc(C(=O)NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)cc(C(F)(F)F)c2)cnn1C.
What is the InChIKey of 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is WECPPVMJZYWTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-14-21(13-32-34(14)2)15-6-16(8-17(7-15)26(27,28)29)23(36)33-18-9-25(10-18)11-19(12-25)37-24-20(22(30)35)4-3-5-31-24/h3-8,13,18-19H,9-12H2,1-2H3,(H2,30,35)(H,33,36).
What are the key properties of 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(1,5-dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 130249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).