(3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C39H43F4N11O5 — CID 165022674

About (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

(3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 165022674) has the molecular formula C39H43F4N11O5 and a molecular weight of 821.84 g/mol. Its IUPAC name is (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• PubChem CID: 165022674
• Molecular Formula: C39H43F4N11O5
• Molecular Weight: 821.84 g/mol
• Exact Mass: 821.34
• IUPAC Name: (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• SMILES: CC1(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1.CC1(CN)CC(F)(F)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C20H21F2N5O2.C13H11N5O3.C6H11F2N/c1-19(9-20(21,22)10-19)5-2-14(28)16-13-8-27(7-4-15(13)29-26-16)18-12-3-6-23-17(12)24-11-25-18;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-5(4-9)2-6(7,8)3-5/h3,6,11H,2,4-5,7-10H2,1H3,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);2-4,9H2,1H3
• InChIKey: LKDHYMGGBVFARK-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 222.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.84
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The IUPAC name of (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 165022674) is (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

What is the SMILES notation for (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The canonical SMILES for (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is CC1(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1.CC1(CN)CC(F)(F)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The InChIKey is LKDHYMGGBVFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2.C13H11N5O3.C6H11F2N/c1-19(9-20(21,22)10-19)5-2-14(28)16-13-8-27(7-4-15(13)29-26-16)18-12-3-6-23-17(12)24-11-25-18;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-5(4-9)2-6(7,8)3-5/h3,6,11H,2,4-5,7-10H2,1H3,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);2-4,9H2,1H3.

What are the key properties of (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

(3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 821.84 g/mol, XLogP of 6.49, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165022674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).