N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C23H27F2N7O — CID 122705784

About N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 122705784) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
• PubChem CID: 122705784
• Molecular Formula: C23H27F2N7O
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.22
• IUPAC Name: N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
• SMILES: Cc1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1
• InChI: InChI=1S/C23H27F2N7O/c1-13-19(17-9-14(24)11-26-20(17)28-13)22-27-12-18(25)21(31-22)29-15-5-4-6-16(10-15)30-23(33)32-7-2-3-8-32/h9,11-12,15-16H,2-8,10H2,1H3,(H,26,28)(H,30,33)(H,27,29,31)/t15-,16+/m0/s1
• InChIKey: MCFARRRRVBXOSJ-JKSUJKDBSA-N
• XLogP: 4.14
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 122705784) is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is Cc1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1.

What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The InChIKey is MCFARRRRVBXOSJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-13-19(17-9-14(24)11-26-20(17)28-13)22-27-12-18(25)21(31-22)29-15-5-4-6-16(10-15)30-23(33)32-7-2-3-8-32/h9,11-12,15-16H,2-8,10H2,1H3,(H,26,28)(H,30,33)(H,27,29,31)/t15-,16+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 122705784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).