tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate

C26H31FN6O4 — CID 59504615

IUPACtert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C26H31FN6O4/c1-15-9-16(2)33(31-15)24-29-22(13-23(30-24)28-17(3)34)18-10-19(27)12-21(11-18)36-20-7-8-32(14-20)25(35)37-26(4,5)6/h9-13,20H,7-8,14H2,1-6H3,(H,28,29,30,34)/t20-/m0/s1
InChIKeyIEVXUYHQEQQHQV-FQEVSTJZSA-N
MW510.57 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate (PubChem CID 59504615) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate
PubChem CID59504615
Molecular FormulaC26H31FN6O4
Molecular Weight510.57 g/mol
Exact Mass510.24
IUPAC Nametert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C26H31FN6O4/c1-15-9-16(2)33(31-15)24-29-22(13-23(30-24)28-17(3)34)18-10-19(27)12-21(11-18)36-20-7-8-32(14-20)25(35)37-26(4,5)6/h9-13,20H,7-8,14H2,1-6H3,(H,28,29,30,34)/t20-/m0/s1
InChIKeyIEVXUYHQEQQHQV-FQEVSTJZSA-N
XLogP4.43
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate
CID 95630220
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 146284888
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate (CID 59504615) is tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate is CC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate?
The InChIKey is IEVXUYHQEQQHQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-15-9-16(2)33(31-15)24-29-22(13-23(30-24)28-17(3)34)18-10-19(27)12-21(11-18)36-20-7-8-32(14-20)25(35)37-26(4,5)6/h9-13,20H,7-8,14H2,1-6H3,(H,28,29,30,34)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[6-acetamido-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-5-fluorophenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59504615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).