tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one

C66H96F12N12O14 — CID 165018313

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one (PubChem CID 165018313) has the molecular formula C66H96F12N12O14 and a molecular weight of 1509.54 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one
• PubChem CID: 165018313
• Molecular Formula: C66H96F12N12O14
• Molecular Weight: 1509.54 g/mol
• Exact Mass: 1508.70
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one
• SMILES: C.C.CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(CCCC(F)(F)F)C(=O)OC(C)(C)C.NCCCC(F)(F)F.O=C(CCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.OCCCC(F)(F)F
• InChI: InChI=1S/C18H18F3N5O2.C14H24F3NO4.C13H11N5O3.C11H20O4.C4H8F3N.C4H7F3O.2CH4/c19-18(20,21)6-2-1-3-13(27)15-12-9-26(8-5-14(12)28-25-15)17-11-4-7-22-16(11)23-10-24-17;1-12(2,3)21-10(19)18(9-7-8-14(15,16)17)11(20)22-13(4,5)6;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;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;2*5-4(6,7)2-1-3-8;;/h4,7,10H,1-3,5-6,8-9H2,(H,22,23,24);7-9H2,1-6H3;1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);7H2,1-6H3;1-3,8H2;8H,1-3H2;2*1H4
• InChIKey: KTSVWIPWGINFAB-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 350.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.54
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one (CID 165018313) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one is C.C.CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(CCCC(F)(F)F)C(=O)OC(C)(C)C.NCCCC(F)(F)F.O=C(CCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.OCCCC(F)(F)F.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

The InChIKey is KTSVWIPWGINFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2.C14H24F3NO4.C13H11N5O3.C11H20O4.C4H8F3N.C4H7F3O.2CH4/c19-18(20,21)6-2-1-3-13(27)15-12-9-26(8-5-14(12)28-25-15)17-11-4-7-22-16(11)23-10-24-17;1-12(2,3)21-10(19)18(9-7-8-14(15,16)17)11(20)22-13(4,5)6;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;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;2*5-4(6,7)2-1-3-8;;/h4,7,10H,1-3,5-6,8-9H2,(H,22,23,24);7-9H2,1-6H3;1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);7H2,1-6H3;1-3,8H2;8H,1-3H2;2*1H4.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one has a molecular weight of 1509.54 g/mol, XLogP of 15.46, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one is sourced from PubChem (CID 165018313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).