2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

C21H23ClF3N3O4 — CID 70029904

IUPAC2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1c(Cl)cnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H23ClF3N3O4/c1-5-12(18(29)30)15-13(22)10-27-17(16(15)23)28(19(31)32-20(2,3)4)11-21(24,25)14-8-6-7-9-26-14/h6-10,12H,5,11H2,1-4H3,(H,29,30)
InChIKeyTYPYSDWUJZKAFZ-UHFFFAOYSA-N
MW473.88 g/mol
LogP5.38
Rot. Bonds7

About 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (PubChem CID 70029904) has the molecular formula C21H23ClF3N3O4 and a molecular weight of 473.88 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
PubChem CID70029904
Molecular FormulaC21H23ClF3N3O4
Molecular Weight473.88 g/mol
Exact Mass473.13
IUPAC Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1c(Cl)cnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H23ClF3N3O4/c1-5-12(18(29)30)15-13(22)10-27-17(16(15)23)28(19(31)32-20(2,3)4)11-21(24,25)14-8-6-7-9-26-14/h6-10,12H,5,11H2,1-4H3,(H,29,30)
InChIKeyTYPYSDWUJZKAFZ-UHFFFAOYSA-N
XLogP5.38
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (CID 70029904) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The canonical SMILES for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1c(Cl)cnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The InChIKey is TYPYSDWUJZKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O4/c1-5-12(18(29)30)15-13(22)10-27-17(16(15)23)28(19(31)32-20(2,3)4)11-21(24,25)14-8-6-7-9-26-14/h6-10,12H,5,11H2,1-4H3,(H,29,30).
What are the key properties of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid has a molecular weight of 473.88 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is sourced from PubChem (CID 70029904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).