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

C36H43F3N6O5S — CID 66729399

IUPACtert-butyl 4-[4-[2-(tert-butylamino)-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(NC(C)(C)C)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C36H43F3N6O5S/c1-35(2,3)41-31-19-23(13-16-40-31)27-21-44(25-14-17-43(18-15-25)34(46)50-36(4,5)6)42-33(27)26-9-8-10-29(32(26)39)45(22-49-7)51(47,48)30-20-24(37)11-12-28(30)38/h8-13,16,19-21,25H,14-15,17-18,22H2,1-7H3,(H,40,41)
InChIKeyARPNWEWMXQJTDD-UHFFFAOYSA-N
MW728.84 g/mol
LogP7.61
Rot. Bonds9

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

tert-butyl 4-[4-[2-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66729399) has the molecular formula C36H43F3N6O5S and a molecular weight of 728.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(tert-butylamino)-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-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66729399
Molecular FormulaC36H43F3N6O5S
Molecular Weight728.84 g/mol
Exact Mass728.30
IUPAC Nametert-butyl 4-[4-[2-(tert-butylamino)-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(NC(C)(C)C)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C36H43F3N6O5S/c1-35(2,3)41-31-19-23(13-16-40-31)27-21-44(25-14-17-43(18-15-25)34(46)50-36(4,5)6)42-33(27)26-9-8-10-29(32(26)39)45(22-49-7)51(47,48)30-20-24(37)11-12-28(30)38/h8-13,16,19-21,25H,14-15,17-18,22H2,1-7H3,(H,40,41)
InChIKeyARPNWEWMXQJTDD-UHFFFAOYSA-N
XLogP7.61
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 57.61
H-Bond Donors ≤ 51
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-(tert-butylamino)-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-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 66729399) is tert-butyl 4-[4-[2-(tert-butylamino)-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-(tert-butylamino)-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-(tert-butylamino)-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(NC(C)(C)C)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl 4-[4-[2-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ARPNWEWMXQJTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N6O5S/c1-35(2,3)41-31-19-23(13-16-40-31)27-21-44(25-14-17-43(18-15-25)34(46)50-36(4,5)6)42-33(27)26-9-8-10-29(32(26)39)45(22-49-7)51(47,48)30-20-24(37)11-12-28(30)38/h8-13,16,19-21,25H,14-15,17-18,22H2,1-7H3,(H,40,41).
What are the key properties of tert-butyl 4-[4-[2-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 728.84 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(tert-butylamino)-4-pyridinyl]-3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66729399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).