tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

C31H41N5O3 — CID 155425858

IUPACtert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4C(=O)OC(C)(C)C)c3)cnc2N)cn1
InChIInChI=1S/C31H41N5O3/c1-20(2)36-19-24(18-34-36)26-16-23(17-33-29(26)32)22-8-9-25(21-10-13-38-14-11-21)27(15-22)28-7-6-12-35(28)30(37)39-31(3,4)5/h8-9,15-21,28H,6-7,10-14H2,1-5H3,(H2,32,33)/t28-/m0/s1
InChIKeyLDVPKEAEUJOJHK-NDEPHWFRSA-N
MW531.70 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 155425858) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID155425858
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Nametert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4C(=O)OC(C)(C)C)c3)cnc2N)cn1
InChIInChI=1S/C31H41N5O3/c1-20(2)36-19-24(18-34-36)26-16-23(17-33-29(26)32)22-8-9-25(21-10-13-38-14-11-21)27(15-22)28-7-6-12-35(28)30(37)39-31(3,4)5/h8-9,15-21,28H,6-7,10-14H2,1-5H3,(H2,32,33)/t28-/m0/s1
InChIKeyLDVPKEAEUJOJHK-NDEPHWFRSA-N
XLogP6.74
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 155425858) is tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4C(=O)OC(C)(C)C)c3)cnc2N)cn1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is LDVPKEAEUJOJHK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-20(2)36-19-24(18-34-36)26-16-23(17-33-29(26)32)22-8-9-25(21-10-13-38-14-11-21)27(15-22)28-7-6-12-35(28)30(37)39-31(3,4)5/h8-9,15-21,28H,6-7,10-14H2,1-5H3,(H2,32,33)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155425858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).