tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate

C24H27FN8O4 — CID 164938360

IUPACtert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCOc1cncc(OC[C@]2(F)CCN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C24H27FN8O4/c1-23(2,3)37-22(34)33-6-5-24(25,13-33)14-36-18-11-27-10-17(35-4)21(18)16-7-19(32-31-16)30-20-12-28-15(8-26)9-29-20/h7,9-12H,5-6,13-14H2,1-4H3,(H2,29,30,31,32)/t24-/m0/s1
InChIKeyMRLPJDBPKIBBSR-DEOSSOPVSA-N
MW510.53 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 164938360) has the molecular formula C24H27FN8O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID164938360
Molecular FormulaC24H27FN8O4
Molecular Weight510.53 g/mol
Exact Mass510.21
IUPAC Nametert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCOc1cncc(OC[C@]2(F)CCN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C24H27FN8O4/c1-23(2,3)37-22(34)33-6-5-24(25,13-33)14-36-18-11-27-10-17(35-4)21(18)16-7-19(32-31-16)30-20-12-28-15(8-26)9-29-20/h7,9-12H,5-6,13-14H2,1-4H3,(H2,29,30,31,32)/t24-/m0/s1
InChIKeyMRLPJDBPKIBBSR-DEOSSOPVSA-N
XLogP3.61
TPSA151.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate (CID 164938360) is tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate is COc1cncc(OC[C@]2(F)CCN(C(=O)OC(C)(C)C)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is MRLPJDBPKIBBSR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27FN8O4/c1-23(2,3)37-22(34)33-6-5-24(25,13-33)14-36-18-11-27-10-17(35-4)21(18)16-7-19(32-31-16)30-20-12-28-15(8-26)9-29-20/h7,9-12H,5-6,13-14H2,1-4H3,(H2,29,30,31,32)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 510.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 164938360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).