1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

C20H22ClF3N6O — CID 67971612

IUPAC1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2C[C@@H](F)C[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H22ClF3N6O/c21-11-4-12(22)6-14(5-11)28-16-2-1-3-30(20(16)31)15-7-13(23)8-29(9-15)19-17(24)18(25)26-10-27-19/h4-6,10,13,15-16,28H,1-3,7-9H2,(H2,25,26,27)/t13-,15+,16?/m0/s1
InChIKeyIFCQDVULSQIFFL-GVJPCGBOSA-N
MW454.88 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 67971612) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID67971612
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC Name1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2C[C@@H](F)C[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H22ClF3N6O/c21-11-4-12(22)6-14(5-11)28-16-2-1-3-30(20(16)31)15-7-13(23)8-29(9-15)19-17(24)18(25)26-10-27-19/h4-6,10,13,15-16,28H,1-3,7-9H2,(H2,25,26,27)/t13-,15+,16?/m0/s1
InChIKeyIFCQDVULSQIFFL-GVJPCGBOSA-N
XLogP3.01
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 67971612) is 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.
What is the SMILES notation for 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is Nc1ncnc(N2C[C@@H](F)C[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is IFCQDVULSQIFFL-GVJPCGBOSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c21-11-4-12(22)6-14(5-11)28-16-2-1-3-30(20(16)31)15-7-13(23)8-29(9-15)19-17(24)18(25)26-10-27-19/h4-6,10,13,15-16,28H,1-3,7-9H2,(H2,25,26,27)/t13-,15+,16?/m0/s1.
What are the key properties of 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one has a molecular weight of 454.88 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-(6-amino-5-fluoropyrimidin-4-yl)-5-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 67971612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).