3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H30F4N6O5S — CID 135326596

IUPAC3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NS(=O)(=O)CC(C)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C30H30F4N6O5S/c1-17-7-8-20-21(9-10-23(31)25(20)39-46(43,44)16-18(2)30(32,33)34)26(17)45-27-22(6-3-12-35-27)24-11-13-36-28(38-24)37-19-5-4-14-40(15-19)29(41)42/h3,6-13,18-19,39H,4-5,14-16H2,1-2H3,(H,41,42)(H,36,37,38)
InChIKeyBFFCNMUWXCUDTQ-UHFFFAOYSA-N
MW662.67 g/mol
LogP6.43
Rot. Bonds9

About 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326596) has the molecular formula C30H30F4N6O5S and a molecular weight of 662.67 g/mol. Its IUPAC name is 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135326596
Molecular FormulaC30H30F4N6O5S
Molecular Weight662.67 g/mol
Exact Mass662.19
IUPAC Name3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NS(=O)(=O)CC(C)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C30H30F4N6O5S/c1-17-7-8-20-21(9-10-23(31)25(20)39-46(43,44)16-18(2)30(32,33)34)26(17)45-27-22(6-3-12-35-27)24-11-13-36-28(38-24)37-19-5-4-14-40(15-19)29(41)42/h3,6-13,18-19,39H,4-5,14-16H2,1-2H3,(H,41,42)(H,36,37,38)
InChIKeyBFFCNMUWXCUDTQ-UHFFFAOYSA-N
XLogP6.43
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]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-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326596) is 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)CC(C)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.
What is the InChIKey of 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is BFFCNMUWXCUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O5S/c1-17-7-8-20-21(9-10-23(31)25(20)39-46(43,44)16-18(2)30(32,33)34)26(17)45-27-22(6-3-12-35-27)24-11-13-36-28(38-24)37-19-5-4-14-40(15-19)29(41)42/h3,6-13,18-19,39H,4-5,14-16H2,1-2H3,(H,41,42)(H,36,37,38).
What are the key properties of 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 662.67 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).