4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C31H30F4N6O2 — CID 144507652

About 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 144507652) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 144507652
• Molecular Formula: C31H30F4N6O2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.24
• IUPAC Name: 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)C(F)(F)F)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C31H30F4N6O2/c1-17-23(13-22(32)14-25(17)39-29(42)21-7-5-19(6-8-21)18(2)31(33,34)35)27-24-15-26(38-28(24)37-16-36-27)20-9-11-41(12-10-20)30(43)40(3)4/h5-9,13-16,18H,10-12H2,1-4H3,(H,39,42)(H,36,37,38)
• InChIKey: QWKAKBRYHSKJBN-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 144507652) is 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

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

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

What is the InChIKey of 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is QWKAKBRYHSKJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-17-23(13-22(32)14-25(17)39-29(42)21-7-5-19(6-8-21)18(2)31(33,34)35)27-24-15-26(38-28(24)37-16-36-27)20-9-11-41(12-10-20)30(43)40(3)4/h5-9,13-16,18H,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-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 594.61 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 144507652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).