tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate

C22H25FN8O4 — CID 164938405

IUPACtert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate
SMILESCOc1cncc(OC[C@H](F)CNC(=O)OC(C)(C)C)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C22H25FN8O4/c1-22(2,3)35-21(32)28-7-13(23)12-34-17-10-25-9-16(33-4)20(17)15-5-18(31-30-15)29-19-11-26-14(6-24)8-27-19/h5,8-11,13H,7,12H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t13-/m1/s1
InChIKeyWXEONCBAADCMPQ-CYBMUJFWSA-N
MW484.49 g/mol
LogP3.13
Rot. Bonds9

About tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate

tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate (PubChem CID 164938405) has the molecular formula C22H25FN8O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate
PubChem CID164938405
Molecular FormulaC22H25FN8O4
Molecular Weight484.49 g/mol
Exact Mass484.20
IUPAC Nametert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate
SMILESCOc1cncc(OC[C@H](F)CNC(=O)OC(C)(C)C)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C22H25FN8O4/c1-22(2,3)35-21(32)28-7-13(23)12-34-17-10-25-9-16(33-4)20(17)15-5-18(31-30-15)29-19-11-26-14(6-24)8-27-19/h5,8-11,13H,7,12H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t13-/m1/s1
InChIKeyWXEONCBAADCMPQ-CYBMUJFWSA-N
XLogP3.13
TPSA159.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate (CID 164938405) is tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate is COc1cncc(OC[C@H](F)CNC(=O)OC(C)(C)C)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate?
The InChIKey is WXEONCBAADCMPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25FN8O4/c1-22(2,3)35-21(32)28-7-13(23)12-34-17-10-25-9-16(33-4)20(17)15-5-18(31-30-15)29-19-11-26-14(6-24)8-27-19/h5,8-11,13H,7,12H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate?
tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate has a molecular weight of 484.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxy]-2-fluoropropyl]carbamate is sourced from PubChem (CID 164938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).