(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide

C26H20F2N4O3S — CID 87395655

IUPAC(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1)[C@@H]1CCCN1C(=O)c1ccccn1
InChIInChI=1S/C26H20F2N4O3S/c27-17-8-6-16(7-9-17)22-25(35-19-12-10-18(28)11-13-19)36-26(30-22)31-23(33)21-5-3-15-32(21)24(34)20-4-1-2-14-29-20/h1-2,4,6-14,21H,3,5,15H2,(H,30,31,33)/t21-/m0/s1
InChIKeyJBYCKKWHRZBMLE-NRFANRHFSA-N
MW506.53 g/mol
LogP5.52
Rot. Bonds6

About (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 87395655) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID87395655
Molecular FormulaC26H20F2N4O3S
Molecular Weight506.53 g/mol
Exact Mass506.12
IUPAC Name(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1)[C@@H]1CCCN1C(=O)c1ccccn1
InChIInChI=1S/C26H20F2N4O3S/c27-17-8-6-16(7-9-17)22-25(35-19-12-10-18(28)11-13-19)36-26(30-22)31-23(33)21-5-3-15-32(21)24(34)20-4-1-2-14-29-20/h1-2,4,6-14,21H,3,5,15H2,(H,30,31,33)/t21-/m0/s1
InChIKeyJBYCKKWHRZBMLE-NRFANRHFSA-N
XLogP5.52
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide (CID 87395655) is (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1)[C@@H]1CCCN1C(=O)c1ccccn1.
What is the InChIKey of (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JBYCKKWHRZBMLE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c27-17-8-6-16(7-9-17)22-25(35-19-12-10-18(28)11-13-19)36-26(30-22)31-23(33)21-5-3-15-32(21)24(34)20-4-1-2-14-29-20/h1-2,4,6-14,21H,3,5,15H2,(H,30,31,33)/t21-/m0/s1.
What are the key properties of (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87395655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).