tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate

C33H37ClF2N8O4S — CID 178179043

IUPACtert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(-c4ccncc4)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H37ClF2N8O4S/c1-21-18-41(13-14-43(21)32(45)48-33(2,3)4)25-5-6-29(38-17-25)44-20-27(31(39-44)22-7-10-37-11-8-22)26-15-23(34)16-28(30(26)36)40-49(46,47)42-12-9-24(35)19-42/h5-8,10-11,15-17,20-21,24,40H,9,12-14,18-19H2,1-4H3/t21-,24-/m1/s1
InChIKeyYXEAQGRNAONPFS-ZJSXRUAMSA-N
MW715.23 g/mol
LogP5.93
Rot. Bonds7

About tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178179043) has the molecular formula C33H37ClF2N8O4S and a molecular weight of 715.23 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID178179043
Molecular FormulaC33H37ClF2N8O4S
Molecular Weight715.23 g/mol
Exact Mass714.23
IUPAC Nametert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(-c4ccncc4)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H37ClF2N8O4S/c1-21-18-41(13-14-43(21)32(45)48-33(2,3)4)25-5-6-29(38-17-25)44-20-27(31(39-44)22-7-10-37-11-8-22)26-15-23(34)16-28(30(26)36)40-49(46,47)42-12-9-24(35)19-42/h5-8,10-11,15-17,20-21,24,40H,9,12-14,18-19H2,1-4H3/t21-,24-/m1/s1
InChIKeyYXEAQGRNAONPFS-ZJSXRUAMSA-N
XLogP5.93
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.23
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

US20240018122, Example 111
CID 168072333
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080613
tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 67521043
Tert-butyl 3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 67521045
tert-butyl N-[2-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl-ethylamino]ethyl]-N-methylcarbamate
CID 68264550
1-[4-[4-[6-Amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 91151836
methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91291345
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(diethylsulfamoylamino)-2-fluorophenyl]-1-propan-2-ylpyrazol-3-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 117719386
methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-3-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 117719400
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1-propan-2-ylpyrazol-3-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 117719413
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(dimethylsulfamoylamino)-2-fluorophenyl]-1-propan-2-ylpyrazol-3-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 117719482
methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(piperidin-1-ylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 117719509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 178179043) is tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(-c4ccncc4)n3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YXEAQGRNAONPFS-ZJSXRUAMSA-N. The full InChI is InChI=1S/C33H37ClF2N8O4S/c1-21-18-41(13-14-43(21)32(45)48-33(2,3)4)25-5-6-29(38-17-25)44-20-27(31(39-44)22-7-10-37-11-8-22)26-15-23(34)16-28(30(26)36)40-49(46,47)42-12-9-24(35)19-42/h5-8,10-11,15-17,20-21,24,40H,9,12-14,18-19H2,1-4H3/t21-,24-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 715.23 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178179043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).