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

C23H20FN3O3 — CID 67037512

IUPAC(3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CC[C@H](C(=O)c2ccc(-c3cnc(Nc4cccc(F)c4)nc3)cc2)C1
InChIInChI=1S/C23H20FN3O3/c24-19-2-1-3-20(11-19)27-23-25-12-18(13-26-23)14-4-6-15(7-5-14)21(28)16-8-9-17(10-16)22(29)30/h1-7,11-13,16-17H,8-10H2,(H,29,30)(H,25,26,27)/t16-,17?/m0/s1
InChIKeyYURJLYOBSLUTMV-BHWOMJMDSA-N
MW405.43 g/mol
LogP4.71
Rot. Bonds6

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

(3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 67037512) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID67037512
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name(3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CC[C@H](C(=O)c2ccc(-c3cnc(Nc4cccc(F)c4)nc3)cc2)C1
InChIInChI=1S/C23H20FN3O3/c24-19-2-1-3-20(11-19)27-23-25-12-18(13-26-23)14-4-6-15(7-5-14)21(28)16-8-9-17(10-16)22(29)30/h1-7,11-13,16-17H,8-10H2,(H,29,30)(H,25,26,27)/t16-,17?/m0/s1
InChIKeyYURJLYOBSLUTMV-BHWOMJMDSA-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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Related Compounds

4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[2-(3-Phenylanilino)pyrimidin-4-yl]benzoic acid
CID 145963006
4-[2-[4-(Dimethylcarbamoyl)anilino]pyrimidin-5-yl]benzoic acid
CID 145987956
4-(2-Anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164614684
3-Fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294969
3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[4-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73297230
3'-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-carboxylic acid
CID 90041750
3-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307508
2-[4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
CID 118307520
3-[4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307536
3-[4-[3-Methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid
CID 118307549

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid (CID 67037512) is (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)C1CC[C@H](C(=O)c2ccc(-c3cnc(Nc4cccc(F)c4)nc3)cc2)C1.
What is the InChIKey of (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is YURJLYOBSLUTMV-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-19-2-1-3-20(11-19)27-23-25-12-18(13-26-23)14-4-6-15(7-5-14)21(28)16-8-9-17(10-16)22(29)30/h1-7,11-13,16-17H,8-10H2,(H,29,30)(H,25,26,27)/t16-,17?/m0/s1.
What are the key properties of (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid?
(3S)-3-[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 (3S)-3-[4-[2-(3-fluoroanilino)pyrimidin-5-yl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67037512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).