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

C20H22ClF3N6O — CID 67971857

IUPAC(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CC[C@@H](F)[C@@H](N3CCC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H22ClF3N6O/c21-11-6-12(22)8-13(7-11)28-15-2-1-4-30(20(15)31)16-9-29(5-3-14(16)23)19-17(24)18(25)26-10-27-19/h6-8,10,14-16,28H,1-5,9H2,(H2,25,26,27)/t14-,15-,16+/m1/s1
InChIKeyQTWXXYOMAYCDDM-OAGGEKHMSA-N
MW454.88 g/mol
LogP3.01
Rot. Bonds4

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

(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 67971857) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID67971857
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CC[C@@H](F)[C@@H](N3CCC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H22ClF3N6O/c21-11-6-12(22)8-13(7-11)28-15-2-1-4-30(20(15)31)16-9-29(5-3-14(16)23)19-17(24)18(25)26-10-27-19/h6-8,10,14-16,28H,1-5,9H2,(H2,25,26,27)/t14-,15-,16+/m1/s1
InChIKeyQTWXXYOMAYCDDM-OAGGEKHMSA-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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Related Compounds

1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 88542657
(3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 88536762
1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 67971659
(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one
CID 67972111
1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide
CID 118116137
(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
CID 147491471
(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 118116240
(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 72548073
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one
CID 138511350
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
CID 67972039
(3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one
CID 163583379
1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
CID 118116582

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 67971857) is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is Nc1ncnc(N2CC[C@@H](F)[C@@H](N3CCC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is QTWXXYOMAYCDDM-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c21-11-6-12(22)8-13(7-11)28-15-2-1-4-30(20(15)31)16-9-29(5-3-14(16)23)19-17(24)18(25)26-10-27-19/h6-8,10,14-16,28H,1-5,9H2,(H2,25,26,27)/t14-,15-,16+/m1/s1.
What are the key properties of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-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 (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 67971857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).