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

C33H33F3N6O5S — CID 66729576

IUPACtert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2ccnc(C#N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C33H33F3N6O5S/c1-33(2,3)47-32(43)40-14-11-24(12-15-40)41-19-26(21-10-13-38-23(16-21)18-37)31(39-41)25-6-5-7-28(30(25)36)42(20-46-4)48(44,45)29-17-22(34)8-9-27(29)35/h5-10,13,16-17,19,24H,11-12,14-15,20H2,1-4H3
InChIKeyOWXXHNFLFDEKLJ-UHFFFAOYSA-N
MW682.73 g/mol
LogP6.27
Rot. Bonds8

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

tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66729576) has the molecular formula C33H33F3N6O5S and a molecular weight of 682.73 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66729576
Molecular FormulaC33H33F3N6O5S
Molecular Weight682.73 g/mol
Exact Mass682.22
IUPAC Nametert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2ccnc(C#N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C33H33F3N6O5S/c1-33(2,3)47-32(43)40-14-11-24(12-15-40)41-19-26(21-10-13-38-23(16-21)18-37)31(39-41)25-6-5-7-28(30(25)36)42(20-46-4)48(44,45)29-17-22(34)8-9-27(29)35/h5-10,13,16-17,19,24H,11-12,14-15,20H2,1-4H3
InChIKeyOWXXHNFLFDEKLJ-UHFFFAOYSA-N
XLogP6.27
TPSA130.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 66729576) is tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate is COCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2ccnc(C#N)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OWXXHNFLFDEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O5S/c1-33(2,3)47-32(43)40-14-11-24(12-15-40)41-19-26(21-10-13-38-23(16-21)18-37)31(39-41)25-6-5-7-28(30(25)36)42(20-46-4)48(44,45)29-17-22(34)8-9-27(29)35/h5-10,13,16-17,19,24H,11-12,14-15,20H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 682.73 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66729576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).