tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate

C20H28FN5O2 — CID 171409735

IUPACtert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(c1cc(NC2CCN(C(=O)OC(C)(C)C)C2)n2ncc(F)c2n1)C1CC1
InChIInChI=1S/C20H28FN5O2/c1-12(13-5-6-13)16-9-17(26-18(24-16)15(21)10-22-26)23-14-7-8-25(11-14)19(27)28-20(2,3)4/h9-10,12-14,23H,5-8,11H2,1-4H3
InChIKeyUSENXRVVBQAIPA-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 171409735) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
PubChem CID171409735
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Nametert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(c1cc(NC2CCN(C(=O)OC(C)(C)C)C2)n2ncc(F)c2n1)C1CC1
InChIInChI=1S/C20H28FN5O2/c1-12(13-5-6-13)16-9-17(26-18(24-16)15(21)10-22-26)23-14-7-8-25(11-14)19(27)28-20(2,3)4/h9-10,12-14,23H,5-8,11H2,1-4H3
InChIKeyUSENXRVVBQAIPA-UHFFFAOYSA-N
XLogP3.80
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate (CID 171409735) is tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate is CC(c1cc(NC2CCN(C(=O)OC(C)(C)C)C2)n2ncc(F)c2n1)C1CC1.
What is the InChIKey of tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is USENXRVVBQAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2/c1-12(13-5-6-13)16-9-17(26-18(24-16)15(21)10-22-26)23-14-7-8-25(11-14)19(27)28-20(2,3)4/h9-10,12-14,23H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(1-cyclopropylethyl)-3-fluoropyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171409735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).