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

C32H30F4N6O3 — CID 118305742

About [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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-(trifluoromethyl)cyclopropyl]benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (PubChem CID 118305742) has the molecular formula C32H30F4N6O3 and a molecular weight of 622.62 g/mol. Its IUPAC name is [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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-(trifluoromethyl)cyclopropyl]benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• PubChem CID: 118305742
• Molecular Formula: C32H30F4N6O3
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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(C3(C(F)(F)F)CC3)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C32H30F4N6O3/c1-18-23(14-22(33)15-25(18)40-29(43)20-4-6-21(7-5-20)31(10-11-31)32(34,35)36)27-24-16-26(39-28(24)38-17-37-27)19-8-12-42(13-9-19)45-30(44)41(2)3/h4-8,14-17H,9-13H2,1-3H3,(H,40,43)(H,37,38,39)
• InChIKey: FREFVGFGIVHRJX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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-(trifluoromethyl)cyclopropyl]benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (CID 118305742) is [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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-(trifluoromethyl)cyclopropyl]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-(trifluoromethyl)cyclopropyl]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(C3(C(F)(F)F)CC3)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-(trifluoromethyl)cyclopropyl]benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The InChIKey is FREFVGFGIVHRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N6O3/c1-18-23(14-22(33)15-25(18)40-29(43)20-4-6-21(7-5-20)31(10-11-31)32(34,35)36)27-24-16-26(39-28(24)38-17-37-27)19-8-12-42(13-9-19)45-30(44)41(2)3/h4-8,14-17H,9-13H2,1-3H3,(H,40,43)(H,37,38,39).

What are the key properties of [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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-(trifluoromethyl)cyclopropyl]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 622.62 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]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 118305742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).