trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid

C23H20FN3O3 — CID 66615798

IUPACtrans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2cnc(Nc3cccc(F)c3)nc2)cc1
InChIInChI=1S/C23H20FN3O3/c24-17-3-1-4-18(11-17)27-23-25-12-16(13-26-23)14-7-9-15(10-8-14)21(28)19-5-2-6-20(19)22(29)30/h1,3-4,7-13,19-20H,2,5-6H2,(H,29,30)(H,25,26,27)/t19-,20-/m0/s1
InChIKeyLBDJRVPNTQWJMG-PMACEKPBSA-N
MW405.43 g/mol
LogP4.71
Rot. Bonds6

About trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 66615798) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID66615798
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Nametrans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2cnc(Nc3cccc(F)c3)nc2)cc1
InChIInChI=1S/C23H20FN3O3/c24-17-3-1-4-18(11-17)27-23-25-12-16(13-26-23)14-7-9-15(10-8-14)21(28)19-5-2-6-20(19)22(29)30/h1,3-4,7-13,19-20H,2,5-6H2,(H,29,30)(H,25,26,27)/t19-,20-/m0/s1
InChIKeyLBDJRVPNTQWJMG-PMACEKPBSA-N
XLogP4.71
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid (CID 66615798) is trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2cnc(Nc3cccc(F)c3)nc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is LBDJRVPNTQWJMG-PMACEKPBSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-17-3-1-4-18(11-17)27-23-25-12-16(13-26-23)14-7-9-15(10-8-14)21(28)19-5-2-6-20(19)22(29)30/h1,3-4,7-13,19-20H,2,5-6H2,(H,29,30)(H,25,26,27)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66615798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).