(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

C21H19ClFN5O — CID 95094595

IUPAC(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCC[C@@H](c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C21H19ClFN5O/c22-19-17(7-2-9-24-19)20(29)28-11-3-4-14(13-28)18-8-10-25-21(27-18)26-16-6-1-5-15(23)12-16/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,26,27)/t14-/m1/s1
InChIKeyOXCYWGDVPVDPLA-CQSZACIVSA-N
MW411.87 g/mol
LogP4.43
Rot. Bonds4

About (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 95094595) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID95094595
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCC[C@@H](c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C21H19ClFN5O/c22-19-17(7-2-9-24-19)20(29)28-11-3-4-14(13-28)18-8-10-25-21(27-18)26-16-6-1-5-15(23)12-16/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,26,27)/t14-/m1/s1
InChIKeyOXCYWGDVPVDPLA-CQSZACIVSA-N
XLogP4.43
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140070
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575323
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 97077466
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124594605
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 95094595) is (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is O=C(c1cccnc1Cl)N1CCC[C@@H](c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is OXCYWGDVPVDPLA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c22-19-17(7-2-9-24-19)20(29)28-11-3-4-14(13-28)18-8-10-25-21(27-18)26-16-6-1-5-15(23)12-16/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,26,27)/t14-/m1/s1.
What are the key properties of (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 411.87 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95094595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).