N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide

C24H19Cl2F3N6O3 — CID 118456965

About N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide (PubChem CID 118456965) has the molecular formula C24H19Cl2F3N6O3 and a molecular weight of 567.36 g/mol. Its IUPAC name is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide
• PubChem CID: 118456965
• Molecular Formula: C24H19Cl2F3N6O3
• Molecular Weight: 567.36 g/mol
• Exact Mass: 566.08
• IUPAC Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide
• SMILES: Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ccc(=O)n(CC(F)(F)F)c5)cc4Cl)C3)ncc(Cl)c12
• InChI: InChI=1S/C24H19Cl2F3N6O3/c25-16-7-12(13-2-4-18(36)35(9-13)11-24(27,28)29)1-3-15(16)23(37)32-14-5-6-34(10-14)22-20-19(17(26)8-31-22)21(30)33-38-20/h1-4,7-9,14H,5-6,10-11H2,(H2,30,33)(H,32,37)/t14-/m1/s1
• InChIKey: UQJJFYLACJWPRF-CQSZACIVSA-N
• XLogP: 4.51
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide?

The IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide (CID 118456965) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide?

The canonical SMILES for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ccc(=O)n(CC(F)(F)F)c5)cc4Cl)C3)ncc(Cl)c12.

What is the InChIKey of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide?

The InChIKey is UQJJFYLACJWPRF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19Cl2F3N6O3/c25-16-7-12(13-2-4-18(36)35(9-13)11-24(27,28)29)1-3-15(16)23(37)32-14-5-6-34(10-14)22-20-19(17(26)8-31-22)21(30)33-38-20/h1-4,7-9,14H,5-6,10-11H2,(H2,30,33)(H,32,37)/t14-/m1/s1.

What are the key properties of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide?

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide has a molecular weight of 567.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118456965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).