methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H27F3N8O2 — CID 59137374

About methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59137374) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 59137374
• Molecular Formula: C24H27F3N8O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.22
• IUPAC Name: methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cnc3[nH]cc(C(F)(F)F)c3c2)n1
• InChI: InChI=1S/C24H27F3N8O2/c1-12(32-22(36)37-5)9-31-21-28-7-6-16(33-21)18-17(34-20(35-18)23(2,3)4)13-8-14-15(24(25,26)27)11-30-19(14)29-10-13/h6-8,10-12H,9H2,1-5H3,(H,29,30)(H,32,36)(H,34,35)(H,28,31,33)/t12-/m0/s1
• InChIKey: PSMNQDXGDGRTRC-LBPRGKRZSA-N
• XLogP: 4.88
• TPSA: 133.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 59137374) is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cnc3[nH]cc(C(F)(F)F)c3c2)n1.

What is the InChIKey of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is PSMNQDXGDGRTRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-12(32-22(36)37-5)9-31-21-28-7-6-16(33-21)18-17(34-20(35-18)23(2,3)4)13-8-14-15(24(25,26)27)11-30-19(14)29-10-13/h6-8,10-12H,9H2,1-5H3,(H,29,30)(H,32,36)(H,34,35)(H,28,31,33)/t12-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 516.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59137374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).