1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C19H22F3N5O3 — CID 157356382

IUPAC1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3ncccn3n2)CC1)C(F)(F)F
InChIInChI=1S/C19H22F3N5O3/c1-13(19(20,21)22)30-17(29)25-10-5-18(6-11-25)4-2-8-26(18)16(28)14-12-15-23-7-3-9-27(15)24-14/h3,7,9,12-13H,2,4-6,8,10-11H2,1H3
InChIKeyGIWBCXUAWWOHJF-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.89
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 157356382) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID157356382
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3ncccn3n2)CC1)C(F)(F)F
InChIInChI=1S/C19H22F3N5O3/c1-13(19(20,21)22)30-17(29)25-10-5-18(6-11-25)4-2-8-26(18)16(28)14-12-15-23-7-3-9-27(15)24-14/h3,7,9,12-13H,2,4-6,8,10-11H2,1H3
InChIKeyGIWBCXUAWWOHJF-UHFFFAOYSA-N
XLogP2.89
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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US11142526, Example 168
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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 157356382) is 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3ncccn3n2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GIWBCXUAWWOHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-13(19(20,21)22)30-17(29)25-10-5-18(6-11-25)4-2-8-26(18)16(28)14-12-15-23-7-3-9-27(15)24-14/h3,7,9,12-13H,2,4-6,8,10-11H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 157356382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).