N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide

C22H23F2N7O — CID 139495926

About N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide

N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide (PubChem CID 139495926) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide
• PubChem CID: 139495926
• Molecular Formula: C22H23F2N7O
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.19
• IUPAC Name: N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide
• SMILES: O=C(Nc1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12)N1CCNCC1
• InChI: InChI=1S/C22H23F2N7O/c23-15-1-2-17(24)16(11-15)22-12-14(22)3-7-30(22)19-4-8-31-20(28-19)18(13-26-31)27-21(32)29-9-5-25-6-10-29/h1-2,4,8,11,13-14,25H,3,5-7,9-10,12H2,(H,27,32)/t14-,22+/m0/s1
• InChIKey: GKWYFRDSSSKNOC-RCDICMHDSA-N
• XLogP: 2.57
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide?

The IUPAC name of N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide (CID 139495926) is N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide is O=C(Nc1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12)N1CCNCC1.

What is the InChIKey of N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide?

The InChIKey is GKWYFRDSSSKNOC-RCDICMHDSA-N. The full InChI is InChI=1S/C22H23F2N7O/c23-15-1-2-17(24)16(11-15)22-12-14(22)3-7-30(22)19-4-8-31-20(28-19)18(13-26-31)27-21(32)29-9-5-25-6-10-29/h1-2,4,8,11,13-14,25H,3,5-7,9-10,12H2,(H,27,32)/t14-,22+/m0/s1.

What are the key properties of N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide?

N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 139495926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).