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

C30H31F3N6O4 — CID 135326856

IUPAC3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCO[C@@H](CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12)C(F)(F)F
InChIInChI=1S/C30H31F3N6O4/c1-18-10-11-20-21(7-3-9-23(20)36-16-25(42-2)30(31,32)33)26(18)43-27-22(8-4-13-34-27)24-12-14-35-28(38-24)37-19-6-5-15-39(17-19)29(40)41/h3-4,7-14,19,25,36H,5-6,15-17H2,1-2H3,(H,40,41)(H,35,37,38)/t19?,25-/m0/s1
InChIKeySSZGZSXFIRGITG-BIAFCPFJSA-N
MW596.61 g/mol
LogP6.34
Rot. Bonds9

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

3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326856) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135326856
Molecular FormulaC30H31F3N6O4
Molecular Weight596.61 g/mol
Exact Mass596.24
IUPAC Name3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCO[C@@H](CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12)C(F)(F)F
InChIInChI=1S/C30H31F3N6O4/c1-18-10-11-20-21(7-3-9-23(20)36-16-25(42-2)30(31,32)33)26(18)43-27-22(8-4-13-34-27)24-12-14-35-28(38-24)37-19-6-5-15-39(17-19)29(40)41/h3-4,7-14,19,25,36H,5-6,15-17H2,1-2H3,(H,40,41)(H,35,37,38)/t19?,25-/m0/s1
InChIKeySSZGZSXFIRGITG-BIAFCPFJSA-N
XLogP6.34
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326856) is 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is CO[C@@H](CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12)C(F)(F)F.
What is the InChIKey of 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is SSZGZSXFIRGITG-BIAFCPFJSA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-18-10-11-20-21(7-3-9-23(20)36-16-25(42-2)30(31,32)33)26(18)43-27-22(8-4-13-34-27)24-12-14-35-28(38-24)37-19-6-5-15-39(17-19)29(40)41/h3-4,7-14,19,25,36H,5-6,15-17H2,1-2H3,(H,40,41)(H,35,37,38)/t19?,25-/m0/s1.
What are the key properties of 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 596.61 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).