1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

C22H21ClF2N4O3 — CID 84973094

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H21ClF2N4O3/c23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25/h1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28)/t17-,19-,20-/m1/s1
InChIKeyVZNPNCLOTDWDGY-MISYRCLQSA-N
MW462.88 g/mol
LogP3.22
Rot. Bonds6

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973094) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID84973094
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H21ClF2N4O3/c23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25/h1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28)/t17-,19-,20-/m1/s1
InChIKeyVZNPNCLOTDWDGY-MISYRCLQSA-N
XLogP3.22
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 84973094) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is VZNPNCLOTDWDGY-MISYRCLQSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25/h1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28)/t17-,19-,20-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 462.88 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).