1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one

C20H18ClF3N4O2 — CID 71727814

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 71727814) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
• PubChem CID: 71727814
• Molecular Formula: C20H18ClF3N4O2
• Molecular Weight: 438.84 g/mol
• Exact Mass: 438.11
• IUPAC Name: 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
• SMILES: O=c1cc(-c2ccnc(NC(CF)CF)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C20H18ClF3N4O2/c21-15-2-1-13(7-16(15)24)18(11-29)28-6-4-12(8-19(28)30)17-3-5-25-20(27-17)26-14(9-22)10-23/h1-8,14,18,29H,9-11H2,(H,25,26,27)/t18-/m1/s1
• InChIKey: QEHQYWPWDIMKOU-GOSISDBHSA-N
• XLogP: 3.40
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.84
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 71727814) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC(CF)CF)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-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one?

The InChIKey is QEHQYWPWDIMKOU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c21-15-2-1-13(7-16(15)24)18(11-29)28-6-4-12(8-19(28)30)17-3-5-25-20(27-17)26-14(9-22)10-23/h1-8,14,18,29H,9-11H2,(H,25,26,27)/t18-/m1/s1.

What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one?

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 438.84 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71727814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).