tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C25H21ClF2N4O5S2 — CID 66652757

IUPACtert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnc(N)c2)cc1F
InChIInChI=1S/C25H21ClF2N4O5S2/c1-25(2,3)37-24(33)32(23-12-38-13-31-23)39(34,35)21-10-17(26)20(11-18(21)28)36-19-5-4-15(27)9-16(19)14-6-7-30-22(29)8-14/h4-13H,1-3H3,(H2,29,30)
InChIKeyKXUQQPPBCCXVOG-UHFFFAOYSA-N
MW595.05 g/mol
LogP6.64
Rot. Bonds6

About tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 66652757) has the molecular formula C25H21ClF2N4O5S2 and a molecular weight of 595.05 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID66652757
Molecular FormulaC25H21ClF2N4O5S2
Molecular Weight595.05 g/mol
Exact Mass594.06
IUPAC Nametert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnc(N)c2)cc1F
InChIInChI=1S/C25H21ClF2N4O5S2/c1-25(2,3)37-24(33)32(23-12-38-13-31-23)39(34,35)21-10-17(26)20(11-18(21)28)36-19-5-4-15(27)9-16(19)14-6-7-30-22(29)8-14/h4-13H,1-3H3,(H2,29,30)
InChIKeyKXUQQPPBCCXVOG-UHFFFAOYSA-N
XLogP6.64
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 66652757) is tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnc(N)c2)cc1F.
What is the InChIKey of tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is KXUQQPPBCCXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O5S2/c1-25(2,3)37-24(33)32(23-12-38-13-31-23)39(34,35)21-10-17(26)20(11-18(21)28)36-19-5-4-15(27)9-16(19)14-6-7-30-22(29)8-14/h4-13H,1-3H3,(H2,29,30).
What are the key properties of tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 595.05 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 66652757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).