3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid

C25H20Cl2FN3O3 — CID 90078246

IUPAC3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(=O)O)ccc2Cl)cc1N1CC2CC2C1
InChIInChI=1S/C25H20Cl2FN3O3/c1-30(24(32)22-19(27)3-2-4-20(22)28)23-21(31-11-15-7-16(15)12-31)9-14(10-29-23)17-8-13(25(33)34)5-6-18(17)26/h2-6,8-10,15-16H,7,11-12H2,1H3,(H,33,34)
InChIKeyZHGNBSXREWONDC-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.63
Rot. Bonds5

About 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid

3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid (PubChem CID 90078246) has the molecular formula C25H20Cl2FN3O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid
PubChem CID90078246
Molecular FormulaC25H20Cl2FN3O3
Molecular Weight500.36 g/mol
Exact Mass499.09
IUPAC Name3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(=O)O)ccc2Cl)cc1N1CC2CC2C1
InChIInChI=1S/C25H20Cl2FN3O3/c1-30(24(32)22-19(27)3-2-4-20(22)28)23-21(31-11-15-7-16(15)12-31)9-14(10-29-23)17-8-13(25(33)34)5-6-18(17)26/h2-6,8-10,15-16H,7,11-12H2,1H3,(H,33,34)
InChIKeyZHGNBSXREWONDC-UHFFFAOYSA-N
XLogP5.63
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid (CID 90078246) is 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid is CN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(=O)O)ccc2Cl)cc1N1CC2CC2C1.
What is the InChIKey of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid?
The InChIKey is ZHGNBSXREWONDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O3/c1-30(24(32)22-19(27)3-2-4-20(22)28)23-21(31-11-15-7-16(15)12-31)9-14(10-29-23)17-8-13(25(33)34)5-6-18(17)26/h2-6,8-10,15-16H,7,11-12H2,1H3,(H,33,34).
What are the key properties of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid?
3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid has a molecular weight of 500.36 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid is sourced from PubChem (CID 90078246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).