4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid

C17H11F2N3O4 — CID 175369174

IUPAC4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid
SMILESNC(=O)C1(c2ccc3nc(-c4ccnc(C(=O)O)c4)oc3c2)CC1(F)F
InChIInChI=1S/C17H11F2N3O4/c18-17(19)7-16(17,15(20)25)9-1-2-10-12(6-9)26-13(22-10)8-3-4-21-11(5-8)14(23)24/h1-6H,7H2,(H2,20,25)(H,23,24)
InChIKeyCSERLZFNWBRJNC-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.35
Rot. Bonds4

About 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid

4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 175369174) has the molecular formula C17H11F2N3O4 and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid
PubChem CID175369174
Molecular FormulaC17H11F2N3O4
Molecular Weight359.29 g/mol
Exact Mass359.07
IUPAC Name4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid
SMILESNC(=O)C1(c2ccc3nc(-c4ccnc(C(=O)O)c4)oc3c2)CC1(F)F
InChIInChI=1S/C17H11F2N3O4/c18-17(19)7-16(17,15(20)25)9-1-2-10-12(6-9)26-13(22-10)8-3-4-21-11(5-8)14(23)24/h1-6H,7H2,(H2,20,25)(H,23,24)
InChIKeyCSERLZFNWBRJNC-UHFFFAOYSA-N
XLogP2.35
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid (CID 175369174) is 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid is NC(=O)C1(c2ccc3nc(-c4ccnc(C(=O)O)c4)oc3c2)CC1(F)F.
What is the InChIKey of 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is CSERLZFNWBRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O4/c18-17(19)7-16(17,15(20)25)9-1-2-10-12(6-9)26-13(22-10)8-3-4-21-11(5-8)14(23)24/h1-6H,7H2,(H2,20,25)(H,23,24).
What are the key properties of 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 359.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-carbamoyl-2,2-difluorocyclopropyl)-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175369174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).