1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide

C25H31F3N6O2 — CID 166964799

IUPAC1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCC3(CCNC3Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C25H31F3N6O2/c26-25(27,28)18-4-3-17(20(16-18)32-10-1-2-11-32)15-21-24(6-9-30-21)7-13-33(14-8-24)23(36)34-12-5-19(31-34)22(29)35/h3-5,12,16,21,30H,1-2,6-11,13-15H2,(H2,29,35)
InChIKeyCBAPXUOMWKLQMC-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.26
Rot. Bonds4

About 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide

1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide (PubChem CID 166964799) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
PubChem CID166964799
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCC3(CCNC3Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C25H31F3N6O2/c26-25(27,28)18-4-3-17(20(16-18)32-10-1-2-11-32)15-21-24(6-9-30-21)7-13-33(14-8-24)23(36)34-12-5-19(31-34)22(29)35/h3-5,12,16,21,30H,1-2,6-11,13-15H2,(H2,29,35)
InChIKeyCBAPXUOMWKLQMC-UHFFFAOYSA-N
XLogP3.26
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide (CID 166964799) is 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide is NC(=O)c1ccn(C(=O)N2CCC3(CCNC3Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.
What is the InChIKey of 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The InChIKey is CBAPXUOMWKLQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c26-25(27,28)18-4-3-17(20(16-18)32-10-1-2-11-32)15-21-24(6-9-30-21)7-13-33(14-8-24)23(36)34-12-5-19(31-34)22(29)35/h3-5,12,16,21,30H,1-2,6-11,13-15H2,(H2,29,35).
What are the key properties of 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 166964799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).