tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate

C22H28F3N5O4 — CID 166536667

IUPACtert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CN2CCC(n3cc4cc([N+](=O)[O-])c(C(F)F)cc4n3)CC2)C1
InChIInChI=1S/C22H28F3N5O4/c1-21(2,3)34-20(31)28-12-22(25,13-28)11-27-6-4-15(5-7-27)29-10-14-8-18(30(32)33)16(19(23)24)9-17(14)26-29/h8-10,15,19H,4-7,11-13H2,1-3H3
InChIKeyVTPDDHSGBQKKOM-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 166536667) has the molecular formula C22H28F3N5O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID166536667
Molecular FormulaC22H28F3N5O4
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC Nametert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CN2CCC(n3cc4cc([N+](=O)[O-])c(C(F)F)cc4n3)CC2)C1
InChIInChI=1S/C22H28F3N5O4/c1-21(2,3)34-20(31)28-12-22(25,13-28)11-27-6-4-15(5-7-27)29-10-14-8-18(30(32)33)16(19(23)24)9-17(14)26-29/h8-10,15,19H,4-7,11-13H2,1-3H3
InChIKeyVTPDDHSGBQKKOM-UHFFFAOYSA-N
XLogP4.48
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate (CID 166536667) is tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(CN2CCC(n3cc4cc([N+](=O)[O-])c(C(F)F)cc4n3)CC2)C1.
What is the InChIKey of tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is VTPDDHSGBQKKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O4/c1-21(2,3)34-20(31)28-12-22(25,13-28)11-27-6-4-15(5-7-27)29-10-14-8-18(30(32)33)16(19(23)24)9-17(14)26-29/h8-10,15,19H,4-7,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 483.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 166536667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).