tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate

C35H43FN8O4 — CID 175196645

IUPACtert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
SMILESCOc1ccc(F)cc1N(C=O)Cc1ccc(-c2nn(C3CCN(C4CN(C5CN(C(=O)OC(C)(C)C)C5)C4)CC3)c(N)c2C#N)cc1
InChIInChI=1S/C35H43FN8O4/c1-35(2,3)48-34(46)42-20-28(21-42)41-18-27(19-41)40-13-11-26(12-14-40)44-33(38)29(16-37)32(39-44)24-7-5-23(6-8-24)17-43(22-45)30-15-25(36)9-10-31(30)47-4/h5-10,15,22,26-28H,11-14,17-21,38H2,1-4H3
InChIKeyYCCTUVJGDWGECS-UHFFFAOYSA-N
MW658.78 g/mol
LogP4.26
Rot. Bonds9

About tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate (PubChem CID 175196645) has the molecular formula C35H43FN8O4 and a molecular weight of 658.78 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
PubChem CID175196645
Molecular FormulaC35H43FN8O4
Molecular Weight658.78 g/mol
Exact Mass658.34
IUPAC Nametert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
SMILESCOc1ccc(F)cc1N(C=O)Cc1ccc(-c2nn(C3CCN(C4CN(C5CN(C(=O)OC(C)(C)C)C5)C4)CC3)c(N)c2C#N)cc1
InChIInChI=1S/C35H43FN8O4/c1-35(2,3)48-34(46)42-20-28(21-42)41-18-27(19-41)40-13-11-26(12-14-40)44-33(38)29(16-37)32(39-44)24-7-5-23(6-8-24)17-43(22-45)30-15-25(36)9-10-31(30)47-4/h5-10,15,22,26-28H,11-14,17-21,38H2,1-4H3
InChIKeyYCCTUVJGDWGECS-UHFFFAOYSA-N
XLogP4.26
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.78
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate (CID 175196645) is tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate is COc1ccc(F)cc1N(C=O)Cc1ccc(-c2nn(C3CCN(C4CN(C5CN(C(=O)OC(C)(C)C)C5)C4)CC3)c(N)c2C#N)cc1.
What is the InChIKey of tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?
The InChIKey is YCCTUVJGDWGECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O4/c1-35(2,3)48-34(46)42-20-28(21-42)41-18-27(19-41)40-13-11-26(12-14-40)44-33(38)29(16-37)32(39-44)24-7-5-23(6-8-24)17-43(22-45)30-15-25(36)9-10-31(30)47-4/h5-10,15,22,26-28H,11-14,17-21,38H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate has a molecular weight of 658.78 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 175196645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).