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

C19H26FN5O4 — CID 164938356

IUPACtert-butyl (3S)-3-[[4-(3-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(N)n[nH]1
InChIInChI=1S/C19H26FN5O4/c1-18(2,3)29-17(26)25-6-5-19(20,10-25)11-28-14-9-22-8-13(27-4)16(14)12-7-15(21)24-23-12/h7-9H,5-6,10-11H2,1-4H3,(H3,21,23,24)/t19-/m0/s1
InChIKeySLQCXANJKKTIJL-IBGZPJMESA-N
MW407.45 g/mol
LogP2.79
Rot. Bonds5

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

tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 164938356) has the molecular formula C19H26FN5O4 and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID164938356
Molecular FormulaC19H26FN5O4
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Nametert-butyl (3S)-3-[[4-(3-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(N)n[nH]1
InChIInChI=1S/C19H26FN5O4/c1-18(2,3)29-17(26)25-6-5-19(20,10-25)11-28-14-9-22-8-13(27-4)16(14)12-7-15(21)24-23-12/h7-9H,5-6,10-11H2,1-4H3,(H3,21,23,24)/t19-/m0/s1
InChIKeySLQCXANJKKTIJL-IBGZPJMESA-N
XLogP2.79
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate (CID 164938356) is tert-butyl (3S)-3-[[4-(3-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-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(3-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(N)n[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is SLQCXANJKKTIJL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-18(2,3)29-17(26)25-6-5-19(20,10-25)11-28-14-9-22-8-13(27-4)16(14)12-7-15(21)24-23-12/h7-9H,5-6,10-11H2,1-4H3,(H3,21,23,24)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 164938356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).