[4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate

C31H30F4N6O4 — CID 118305758

About [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate

[4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (PubChem CID 118305758) has the molecular formula C31H30F4N6O4 and a molecular weight of 626.61 g/mol. Its IUPAC name is [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• PubChem CID: 118305758
• Molecular Formula: C31H30F4N6O4
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.23
• IUPAC Name: [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C31H30F4N6O4/c1-17-22(13-21(32)14-24(17)39-28(42)19-5-7-20(8-6-19)30(2,44)31(33,34)35)26-23-15-25(38-27(23)37-16-36-26)18-9-11-41(12-10-18)45-29(43)40(3)4/h5-9,13-16,44H,10-12H2,1-4H3,(H,39,42)(H,36,37,38)
• InChIKey: WCNKGVMLMVQEBW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The IUPAC name of [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (CID 118305758) is [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The canonical SMILES for [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate is Cc1c(NC(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12.

What is the InChIKey of [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The InChIKey is WCNKGVMLMVQEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O4/c1-17-22(13-21(32)14-24(17)39-28(42)19-5-7-20(8-6-19)30(2,44)31(33,34)35)26-23-15-25(38-27(23)37-16-36-26)18-9-11-41(12-10-18)45-29(43)40(3)4/h5-9,13-16,44H,10-12H2,1-4H3,(H,39,42)(H,36,37,38).

What are the key properties of [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

[4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate has a molecular weight of 626.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 118305758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).