N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C25H29FN8O — CID 73389136

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 73389136) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 73389136
• Molecular Formula: C25H29FN8O
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.24
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4cnn(C)c4)cc23)CC1(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C25H29FN8O/c1-16(17-5-7-19(26)8-6-17)30-24(35)34-10-9-33(14-25(34,2)3)23-20-11-21(18-12-29-32(4)13-18)31-22(20)27-15-28-23/h5-8,11-13,15-16H,9-10,14H2,1-4H3,(H,30,35)(H,27,28,31)/t16-/m0/s1
• InChIKey: MSORGQHRLIBYIR-INIZCTEOSA-N
• XLogP: 3.87
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 73389136) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4cnn(C)c4)cc23)CC1(C)C)c1ccc(F)cc1.

What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is MSORGQHRLIBYIR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-16(17-5-7-19(26)8-6-17)30-24(35)34-10-9-33(14-25(34,2)3)23-20-11-21(18-12-29-32(4)13-18)31-22(20)27-15-28-23/h5-8,11-13,15-16H,9-10,14H2,1-4H3,(H,30,35)(H,27,28,31)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 73389136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).