3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

C24H28FN7O4 — CID 90419147

IUPAC3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C4CCCN(C(=O)O)C4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H28FN7O4/c1-26-22(33)17-8-16(21(25)20(9-17)36-2)6-5-15-10-27-23(28-11-15)30-18-12-29-32(13-18)19-4-3-7-31(14-19)24(34)35/h8-13,19H,3-7,14H2,1-2H3,(H,26,33)(H,34,35)(H,27,28,30)
InChIKeyNJVVCISUTOWHSX-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.02
Rot. Bonds8

About 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 90419147) has the molecular formula C24H28FN7O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID90419147
Molecular FormulaC24H28FN7O4
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C4CCCN(C(=O)O)C4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H28FN7O4/c1-26-22(33)17-8-16(21(25)20(9-17)36-2)6-5-15-10-27-23(28-11-15)30-18-12-29-32(13-18)19-4-3-7-31(14-19)24(34)35/h8-13,19H,3-7,14H2,1-2H3,(H,26,33)(H,34,35)(H,27,28,30)
InChIKeyNJVVCISUTOWHSX-UHFFFAOYSA-N
XLogP3.02
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 90419147) is 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is CNC(=O)c1cc(CCc2cnc(Nc3cnn(C4CCCN(C(=O)O)C4)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NJVVCISUTOWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O4/c1-26-22(33)17-8-16(21(25)20(9-17)36-2)6-5-15-10-27-23(28-11-15)30-18-12-29-32(13-18)19-4-3-7-31(14-19)24(34)35/h8-13,19H,3-7,14H2,1-2H3,(H,26,33)(H,34,35)(H,27,28,30).
What are the key properties of 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 497.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90419147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).