tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C19H25ClF3N5O3 — CID 129286094

IUPACtert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncnc(Cl)c3NC(=O)CC(F)(F)F)CC2)C1
InChIInChI=1S/C19H25ClF3N5O3/c1-17(2,3)31-16(30)28-9-18(10-28)4-6-27(7-5-18)15-13(14(20)24-11-25-15)26-12(29)8-19(21,22)23/h11H,4-10H2,1-3H3,(H,26,29)
InChIKeySSRAJIMKTCULJN-UHFFFAOYSA-N
MW463.89 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 129286094) has the molecular formula C19H25ClF3N5O3 and a molecular weight of 463.89 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID129286094
Molecular FormulaC19H25ClF3N5O3
Molecular Weight463.89 g/mol
Exact Mass463.16
IUPAC Nametert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncnc(Cl)c3NC(=O)CC(F)(F)F)CC2)C1
InChIInChI=1S/C19H25ClF3N5O3/c1-17(2,3)31-16(30)28-9-18(10-28)4-6-27(7-5-18)15-13(14(20)24-11-25-15)26-12(29)8-19(21,22)23/h11H,4-10H2,1-3H3,(H,26,29)
InChIKeySSRAJIMKTCULJN-UHFFFAOYSA-N
XLogP3.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 129286094) is tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ncnc(Cl)c3NC(=O)CC(F)(F)F)CC2)C1.
What is the InChIKey of tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is SSRAJIMKTCULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N5O3/c1-17(2,3)31-16(30)28-9-18(10-28)4-6-27(7-5-18)15-13(14(20)24-11-25-15)26-12(29)8-19(21,22)23/h11H,4-10H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 463.89 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 129286094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).