(3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one

C30H31FN6O2 — CID 135327058

About (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one

(3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one (PubChem CID 135327058) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one
• PubChem CID: 135327058
• Molecular Formula: C30H31FN6O2
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.25
• IUPAC Name: (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one
• SMILES: Cc1ccc2c(N3CC[C@@H](CF)C3=O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C30H31FN6O2/c1-19-9-10-22-23(6-2-8-26(22)37-16-12-20(17-31)29(37)38)27(19)39-28-24(7-4-14-33-28)25-11-15-34-30(36-25)35-21-5-3-13-32-18-21/h2,4,6-11,14-15,20-21,32H,3,5,12-13,16-18H2,1H3,(H,34,35,36)/t20-,21-/m0/s1
• InChIKey: RGTPOKQVYHNMNQ-SFTDATJTSA-N
• XLogP: 5.28
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one (CID 135327058) is (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one is Cc1ccc2c(N3CC[C@@H](CF)C3=O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one?

The InChIKey is RGTPOKQVYHNMNQ-SFTDATJTSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-19-9-10-22-23(6-2-8-26(22)37-16-12-20(17-31)29(37)38)27(19)39-28-24(7-4-14-33-28)25-11-15-34-30(36-25)35-21-5-3-13-32-18-21/h2,4,6-11,14-15,20-21,32H,3,5,12-13,16-18H2,1H3,(H,34,35,36)/t20-,21-/m0/s1.

What are the key properties of (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one?

(3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one has a molecular weight of 526.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(fluoromethyl)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 135327058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).