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

C23H18Cl2F2N6O3 — CID 129098547

About N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[1-(difluoromethyl)-6-oxo-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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide (PubChem CID 129098547) has the molecular formula C23H18Cl2F2N6O3 and a molecular weight of 535.34 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-[1-(difluoromethyl)-6-oxo-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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide
• PubChem CID: 129098547
• Molecular Formula: C23H18Cl2F2N6O3
• Molecular Weight: 535.34 g/mol
• Exact Mass: 534.08
• IUPAC Name: N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide
• SMILES: Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4Cl)C3)ncc(Cl)c12
• InChI: InChI=1S/C23H18Cl2F2N6O3/c24-15-7-11(12-2-4-17(34)33(9-12)23(26)27)1-3-14(15)22(35)30-13-5-6-32(10-13)21-19-18(16(25)8-29-21)20(28)31-36-19/h1-4,7-9,13,23H,5-6,10H2,(H2,28,31)(H,30,35)/t13-/m1/s1
• InChIKey: FGUGMPFXBGXYPG-CYBMUJFWSA-N
• XLogP: 4.34
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.34
LogP ≤ 5	4.34
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-[1-(difluoromethyl)-6-oxo-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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide (CID 129098547) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[1-(difluoromethyl)-6-oxo-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-[1-(difluoromethyl)-6-oxo-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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ccc(=O)n(C(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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide?

The InChIKey is FGUGMPFXBGXYPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18Cl2F2N6O3/c24-15-7-11(12-2-4-17(34)33(9-12)23(26)27)1-3-14(15)22(35)30-13-5-6-32(10-13)21-19-18(16(25)8-29-21)20(28)31-36-19/h1-4,7-9,13,23H,5-6,10H2,(H2,28,31)(H,30,35)/t13-/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-[1-(difluoromethyl)-6-oxo-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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide has a molecular weight of 535.34 g/mol, XLogP of 4.34, 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-[1-(difluoromethyl)-6-oxo-3-pyridinyl]benzamide is sourced from PubChem (CID 129098547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).