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

C30H29FN6O4 — CID 135327151

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

(3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327151) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327151
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)[C@@H]3C[C@H]3F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C30H29FN6O4/c1-17-9-10-19-20(6-2-8-24(19)35-27(38)22-15-23(22)31)26(17)41-28-21(7-3-12-32-28)25-11-13-33-29(36-25)34-18-5-4-14-37(16-18)30(39)40/h2-3,6-13,18,22-23H,4-5,14-16H2,1H3,(H,35,38)(H,39,40)(H,33,34,36)/t18-,22+,23+/m0/s1
• InChIKey: NUSFOTIDXDZEJC-CDNPAEQRSA-N
• XLogP: 5.64
• 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	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327151) is (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)[C@@H]3C[C@H]3F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1.

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

The InChIKey is NUSFOTIDXDZEJC-CDNPAEQRSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-17-9-10-19-20(6-2-8-24(19)35-27(38)22-15-23(22)31)26(17)41-28-21(7-3-12-32-28)25-11-13-33-29(36-25)34-18-5-4-14-37(16-18)30(39)40/h2-3,6-13,18,22-23H,4-5,14-16H2,1H3,(H,35,38)(H,39,40)(H,33,34,36)/t18-,22+,23+/m0/s1.

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

(3S)-3-[[4-[2-[5-[[(1S,2R)-2-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 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[5-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).