tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate

C32H34F3N5O6S — CID 66729431

IUPACtert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2cc[n+]([O-])cc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C32H34F3N5O6S/c1-32(2,3)46-31(41)37-14-12-23(13-15-37)39-19-25(21-10-16-38(42)17-11-21)30(36-39)24-6-5-7-27(29(24)35)40(20-45-4)47(43,44)28-18-22(33)8-9-26(28)34/h5-11,16-19,23H,12-15,20H2,1-4H3
InChIKeyFGIDSPYYMBRPMS-UHFFFAOYSA-N
MW673.71 g/mol
LogP5.64
Rot. Bonds8

About tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66729431) has the molecular formula C32H34F3N5O6S and a molecular weight of 673.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66729431
Molecular FormulaC32H34F3N5O6S
Molecular Weight673.71 g/mol
Exact Mass673.22
IUPAC Nametert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2cc[n+]([O-])cc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C32H34F3N5O6S/c1-32(2,3)46-31(41)37-14-12-23(13-15-37)39-19-25(21-10-16-38(42)17-11-21)30(36-39)24-6-5-7-27(29(24)35)40(20-45-4)47(43,44)28-18-22(33)8-9-26(28)34/h5-11,16-19,23H,12-15,20H2,1-4H3
InChIKeyFGIDSPYYMBRPMS-UHFFFAOYSA-N
XLogP5.64
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 66729431) is tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is COCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2cc[n+]([O-])cc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FGIDSPYYMBRPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O6S/c1-32(2,3)46-31(41)37-14-12-23(13-15-37)39-19-25(21-10-16-38(42)17-11-21)30(36-39)24-6-5-7-27(29(24)35)40(20-45-4)47(43,44)28-18-22(33)8-9-26(28)34/h5-11,16-19,23H,12-15,20H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 673.71 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66729431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).