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

C19H25F2N5O4 — CID 164938339

IUPACtert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate
SMILESCOc1cncc(OCC2(C(F)F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1
InChIInChI=1S/C19H25F2N5O4/c1-18(2,3)30-17(27)26-8-19(9-26,16(20)21)10-29-13-7-23-6-12(28-4)15(13)11-5-14(22)25-24-11/h5-7,16H,8-10H2,1-4H3,(H3,22,24,25)
InChIKeyTVOJEHWKUUDZHX-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.94
Rot. Bonds6

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

tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate (PubChem CID 164938339) has the molecular formula C19H25F2N5O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate
PubChem CID164938339
Molecular FormulaC19H25F2N5O4
Molecular Weight425.44 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate
SMILESCOc1cncc(OCC2(C(F)F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1
InChIInChI=1S/C19H25F2N5O4/c1-18(2,3)30-17(27)26-8-19(9-26,16(20)21)10-29-13-7-23-6-12(28-4)15(13)11-5-14(22)25-24-11/h5-7,16H,8-10H2,1-4H3,(H3,22,24,25)
InChIKeyTVOJEHWKUUDZHX-UHFFFAOYSA-N
XLogP2.94
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate (CID 164938339) is tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate is COc1cncc(OCC2(C(F)F)CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1.
What is the InChIKey of tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate?
The InChIKey is TVOJEHWKUUDZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O4/c1-18(2,3)30-17(27)26-8-19(9-26,16(20)21)10-29-13-7-23-6-12(28-4)15(13)11-5-14(22)25-24-11/h5-7,16H,8-10H2,1-4H3,(H3,22,24,25).
What are the key properties of tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate?
tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxymethyl]-3-(difluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 164938339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).