N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-2-oxopyrimidin-5-yl)benzamide

C22H19Cl2N7O3 — CID 118457044

About N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-2-oxopyrimidin-5-yl)benzamide

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-2-oxopyrimidin-5-yl)benzamide (PubChem CID 118457044) has the molecular formula C22H19Cl2N7O3 and a molecular weight of 500.35 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-methyl-2-oxopyrimidin-5-yl)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-methyl-2-oxopyrimidin-5-yl)benzamide
• PubChem CID: 118457044
• Molecular Formula: C22H19Cl2N7O3
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.09
• 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-methyl-2-oxopyrimidin-5-yl)benzamide
• SMILES: Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cnc1=O
• InChI: InChI=1S/C22H19Cl2N7O3/c1-30-9-12(7-27-22(30)33)11-2-3-14(15(23)6-11)21(32)28-13-4-5-31(10-13)20-18-17(16(24)8-26-20)19(25)29-34-18/h2-3,6-9,13H,4-5,10H2,1H3,(H2,25,29)(H,28,32)/t13-/m1/s1
• InChIKey: CCIDOUGFKDXCLD-CYBMUJFWSA-N
• XLogP: 2.88
• TPSA: 132.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methyl-2-oxopyrimidin-5-yl)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-methyl-2-oxopyrimidin-5-yl)benzamide (CID 118457044) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-2-oxopyrimidin-5-yl)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-methyl-2-oxopyrimidin-5-yl)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-methyl-2-oxopyrimidin-5-yl)benzamide is Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cnc1=O.

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-methyl-2-oxopyrimidin-5-yl)benzamide?

The InChIKey is CCIDOUGFKDXCLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19Cl2N7O3/c1-30-9-12(7-27-22(30)33)11-2-3-14(15(23)6-11)21(32)28-13-4-5-31(10-13)20-18-17(16(24)8-26-20)19(25)29-34-18/h2-3,6-9,13H,4-5,10H2,1H3,(H2,25,29)(H,28,32)/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-methyl-2-oxopyrimidin-5-yl)benzamide?

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-2-oxopyrimidin-5-yl)benzamide has a molecular weight of 500.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-2-oxopyrimidin-5-yl)benzamide is sourced from PubChem (CID 118457044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).