1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

C20H16ClF2N7O2 — CID 121311359

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCn1nncc1Nc1ncc(F)c(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C20H16ClF2N7O2/c1-29-17(9-25-28-29)26-20-24-8-15(23)19(27-20)12-4-5-30(18(32)7-12)16(10-31)11-2-3-13(21)14(22)6-11/h2-9,16,31H,10H2,1H3,(H,24,26,27)/t16-/m1/s1
InChIKeyDXPYAANPRUASCC-MRXNPFEDSA-N
MW459.84 g/mol
LogP2.69
Rot. Bonds6

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 121311359) has the molecular formula C20H16ClF2N7O2 and a molecular weight of 459.84 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID121311359
Molecular FormulaC20H16ClF2N7O2
Molecular Weight459.84 g/mol
Exact Mass459.10
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCn1nncc1Nc1ncc(F)c(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C20H16ClF2N7O2/c1-29-17(9-25-28-29)26-20-24-8-15(23)19(27-20)12-4-5-30(18(32)7-12)16(10-31)11-2-3-13(21)14(22)6-11/h2-9,16,31H,10H2,1H3,(H,24,26,27)/t16-/m1/s1
InChIKeyDXPYAANPRUASCC-MRXNPFEDSA-N
XLogP2.69
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 121311359) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-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-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is Cn1nncc1Nc1ncc(F)c(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is DXPYAANPRUASCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16ClF2N7O2/c1-29-17(9-25-28-29)26-20-24-8-15(23)19(27-20)12-4-5-30(18(32)7-12)16(10-31)11-2-3-13(21)14(22)6-11/h2-9,16,31H,10H2,1H3,(H,24,26,27)/t16-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 459.84 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 121311359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).