(3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C29H29F3N6O4 — CID 135326779

About (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326779) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135326779
• Molecular Formula: C29H29F3N6O4
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.22
• IUPAC Name: (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NCC(O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C29H29F3N6O4/c1-17-9-10-19-20(6-2-8-22(19)35-15-24(39)29(30,31)32)25(17)42-26-21(7-3-12-33-26)23-11-13-34-27(37-23)36-18-5-4-14-38(16-18)28(40)41/h2-3,6-13,18,24,35,39H,4-5,14-16H2,1H3,(H,40,41)(H,34,36,37)/t18-,24?/m0/s1
• InChIKey: COZJUALTFWIKIQ-VEXWJQHLSA-N
• XLogP: 5.68
• TPSA: 132.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326779) is (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

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

What is the InChIKey of (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is COZJUALTFWIKIQ-VEXWJQHLSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-17-9-10-19-20(6-2-8-22(19)35-15-24(39)29(30,31)32)25(17)42-26-21(7-3-12-33-26)23-11-13-34-27(37-23)36-18-5-4-14-38(16-18)28(40)41/h2-3,6-13,18,24,35,39H,4-5,14-16H2,1H3,(H,40,41)(H,34,36,37)/t18-,24?/m0/s1.

What are the key properties of (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

(3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 582.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).