2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid

C27H23F2N3O2S — CID 46229943

IUPAC2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCCC2)c1
InChIInChI=1S/C27H23F2N3O2S/c28-20-7-3-17(4-8-20)25(18-5-9-21(29)10-6-18)27-31-26(22(35-27)16-24(33)34)19-11-12-30-23(15-19)32-13-1-2-14-32/h3-12,15,25H,1-2,13-14,16H2,(H,33,34)
InChIKeyMWKAFMGLLZSPHJ-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.89
Rot. Bonds7

About 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid

2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229943) has the molecular formula C27H23F2N3O2S and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229943
Molecular FormulaC27H23F2N3O2S
Molecular Weight491.56 g/mol
Exact Mass491.15
IUPAC Name2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCCC2)c1
InChIInChI=1S/C27H23F2N3O2S/c28-20-7-3-17(4-8-20)25(18-5-9-21(29)10-6-18)27-31-26(22(35-27)16-24(33)34)19-11-12-30-23(15-19)32-13-1-2-14-32/h3-12,15,25H,1-2,13-14,16H2,(H,33,34)
InChIKeyMWKAFMGLLZSPHJ-UHFFFAOYSA-N
XLogP5.89
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (CID 46229943) is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCCC2)c1.
What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MWKAFMGLLZSPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2S/c28-20-7-3-17(4-8-20)25(18-5-9-21(29)10-6-18)27-31-26(22(35-27)16-24(33)34)19-11-12-30-23(15-19)32-13-1-2-14-32/h3-12,15,25H,1-2,13-14,16H2,(H,33,34).
What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 491.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).