3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H29FN6O4 — CID 135327679

About 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327679) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327679
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)C3(F)CC3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C30H29FN6O4/c1-18-9-10-20-21(6-2-8-23(20)35-27(38)30(31)12-13-30)25(18)41-26-22(7-3-14-32-26)24-11-15-33-28(36-24)34-19-5-4-16-37(17-19)29(39)40/h2-3,6-11,14-15,19H,4-5,12-13,16-17H2,1H3,(H,35,38)(H,39,40)(H,33,34,36)
• InChIKey: UWDNZPPNEIVVLC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327679) is 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)C3(F)CC3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

What is the InChIKey of 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is UWDNZPPNEIVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-18-9-10-20-21(6-2-8-23(20)35-27(38)30(31)12-13-30)25(18)41-26-22(7-3-14-32-26)24-11-15-33-28(36-24)34-19-5-4-16-37(17-19)29(39)40/h2-3,6-11,14-15,19H,4-5,12-13,16-17H2,1H3,(H,35,38)(H,39,40)(H,33,34,36).

What are the key properties of 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 556.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[5-[(1-fluorocyclopropanecarbonyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).