N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C22H26F3N7O2 — CID 154650397

About N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154650397) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 154650397
• Molecular Formula: C22H26F3N7O2
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.21
• IUPAC Name: N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: NC1C2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3C(F)(F)F)C[C@@H]12
• InChI: InChI=1S/C22H26F3N7O2/c23-22(24,25)17-9-14(2-1-13(17)10-30-11-15-16(12-30)19(15)26)32-6-3-18(29-21(32)34)28-20(33)31-7-4-27-5-8-31/h1-3,6,9,15-16,19,27H,4-5,7-8,10-12,26H2,(H,28,29,33,34)/t15-,16?,19?/m1/s1
• InChIKey: YGNLFYRYTWMPCA-MDCZIUGASA-N
• XLogP: 1.08
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154650397) is N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is NC1C2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3C(F)(F)F)C[C@@H]12.

What is the InChIKey of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is YGNLFYRYTWMPCA-MDCZIUGASA-N. The full InChI is InChI=1S/C22H26F3N7O2/c23-22(24,25)17-9-14(2-1-13(17)10-30-11-15-16(12-30)19(15)26)32-6-3-18(29-21(32)34)28-20(33)31-7-4-27-5-8-31/h1-3,6,9,15-16,19,27H,4-5,7-8,10-12,26H2,(H,28,29,33,34)/t15-,16?,19?/m1/s1.

What are the key properties of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154650397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).