2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid

C19H20F3N3O4 — CID 23000585

IUPAC2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(F)(F)c1ccccn1)c1nccc(CC(=O)O)c1F
InChIInChI=1S/C19H20F3N3O4/c1-18(2,3)29-17(28)25(11-19(21,22)13-6-4-5-8-23-13)16-15(20)12(7-9-24-16)10-14(26)27/h4-9H,10-11H2,1-3H3,(H,26,27)
InChIKeyMZKCLTMQVVMMTK-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.78
Rot. Bonds6

About 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid

2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 23000585) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid
PubChem CID23000585
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(F)(F)c1ccccn1)c1nccc(CC(=O)O)c1F
InChIInChI=1S/C19H20F3N3O4/c1-18(2,3)29-17(28)25(11-19(21,22)13-6-4-5-8-23-13)16-15(20)12(7-9-24-16)10-14(26)27/h4-9H,10-11H2,1-3H3,(H,26,27)
InChIKeyMZKCLTMQVVMMTK-UHFFFAOYSA-N
XLogP3.78
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid (CID 23000585) is 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid is CC(C)(C)OC(=O)N(CC(F)(F)c1ccccn1)c1nccc(CC(=O)O)c1F.
What is the InChIKey of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid?
The InChIKey is MZKCLTMQVVMMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-18(2,3)29-17(28)25(11-19(21,22)13-6-4-5-8-23-13)16-15(20)12(7-9-24-16)10-14(26)27/h4-9H,10-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid?
2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 411.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid is sourced from PubChem (CID 23000585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).