2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C27H25ClF4N4O4S — CID 42599315

IUPAC2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CN3CCSCC3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C27H25ClF4N4O4S/c1-15(2)36(25(37)21-4-3-17(28)13-33-21)22-11-20(29)23(10-18(22)26(38)39)40-24-19(27(30,31)32)9-16(12-34-24)14-35-5-7-41-8-6-35/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,38,39)
InChIKeyGCVQNOHKZQLHQD-UHFFFAOYSA-N
MW613.03 g/mol
LogP6.38
Rot. Bonds8

About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42599315) has the molecular formula C27H25ClF4N4O4S and a molecular weight of 613.03 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID42599315
Molecular FormulaC27H25ClF4N4O4S
Molecular Weight613.03 g/mol
Exact Mass612.12
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CN3CCSCC3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C27H25ClF4N4O4S/c1-15(2)36(25(37)21-4-3-17(28)13-33-21)22-11-20(29)23(10-18(22)26(38)39)40-24-19(27(30,31)32)9-16(12-34-24)14-35-5-7-41-8-6-35/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,38,39)
InChIKeyGCVQNOHKZQLHQD-UHFFFAOYSA-N
XLogP6.38
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42599315) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CN3CCSCC3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is GCVQNOHKZQLHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N4O4S/c1-15(2)36(25(37)21-4-3-17(28)13-33-21)22-11-20(29)23(10-18(22)26(38)39)40-24-19(27(30,31)32)9-16(12-34-24)14-35-5-7-41-8-6-35/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,38,39).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 613.03 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(thiomorpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42599315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).