tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate

C28H31F2N5O4 — CID 163567707

IUPACtert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C28H31F2N5O4/c1-28(2,3)39-27(38)33-11-8-23(36)17(16-33)13-24(37)20-15-31-35-12-9-25(32-26(20)35)34-10-4-5-22(34)19-14-18(29)6-7-21(19)30/h6-7,9,12,14-15,17,22H,4-5,8,10-11,13,16H2,1-3H3/t17?,22-/m1/s1
InChIKeySTMLZMKNXRDXAD-IVAFLUGOSA-N
MW539.58 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 163567707) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
PubChem CID163567707
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Nametert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C28H31F2N5O4/c1-28(2,3)39-27(38)33-11-8-23(36)17(16-33)13-24(37)20-15-31-35-12-9-25(32-26(20)35)34-10-4-5-22(34)19-14-18(29)6-7-21(19)30/h6-7,9,12,14-15,17,22H,4-5,8,10-11,13,16H2,1-3H3/t17?,22-/m1/s1
InChIKeySTMLZMKNXRDXAD-IVAFLUGOSA-N
XLogP4.75
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate (CID 163567707) is tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(CC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1.
What is the InChIKey of tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is STMLZMKNXRDXAD-IVAFLUGOSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-28(2,3)39-27(38)33-11-8-23(36)17(16-33)13-24(37)20-15-31-35-12-9-25(32-26(20)35)34-10-4-5-22(34)19-14-18(29)6-7-21(19)30/h6-7,9,12,14-15,17,22H,4-5,8,10-11,13,16H2,1-3H3/t17?,22-/m1/s1.
What are the key properties of tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 539.58 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 163567707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).