tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C29H24ClF2N5O5S2 — CID 118522197

IUPACtert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCn1cc(-c2cc(-c3ccccc3F)ncc2Oc2cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c3cscn3)cc2Cl)cn1
InChIInChI=1S/C29H24ClF2N5O5S2/c1-29(2,3)42-28(38)37(27-15-43-16-34-27)44(39,40)26-10-20(30)24(11-22(26)32)41-25-13-33-23(18-7-5-6-8-21(18)31)9-19(25)17-12-35-36(4)14-17/h5-16H,1-4H3
InChIKeyGREFTXPQSSUSCK-UHFFFAOYSA-N
MW660.12 g/mol
LogP7.46
Rot. Bonds7

About tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 118522197) has the molecular formula C29H24ClF2N5O5S2 and a molecular weight of 660.12 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID118522197
Molecular FormulaC29H24ClF2N5O5S2
Molecular Weight660.12 g/mol
Exact Mass659.09
IUPAC Nametert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCn1cc(-c2cc(-c3ccccc3F)ncc2Oc2cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c3cscn3)cc2Cl)cn1
InChIInChI=1S/C29H24ClF2N5O5S2/c1-29(2,3)42-28(38)37(27-15-43-16-34-27)44(39,40)26-10-20(30)24(11-22(26)32)41-25-13-33-23(18-7-5-6-8-21(18)31)9-19(25)17-12-35-36(4)14-17/h5-16H,1-4H3
InChIKeyGREFTXPQSSUSCK-UHFFFAOYSA-N
XLogP7.46
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.12
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 118522197) is tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is Cn1cc(-c2cc(-c3ccccc3F)ncc2Oc2cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c3cscn3)cc2Cl)cn1.
What is the InChIKey of tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is GREFTXPQSSUSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF2N5O5S2/c1-29(2,3)42-28(38)37(27-15-43-16-34-27)44(39,40)26-10-20(30)24(11-22(26)32)41-25-13-33-23(18-7-5-6-8-21(18)31)9-19(25)17-12-35-36(4)14-17/h5-16H,1-4H3.
What are the key properties of tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 660.12 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-fluoro-4-[[6-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 118522197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).