trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

C18H17BrN6O2 — CID 150401895

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 150401895) has the molecular formula C18H17BrN6O2 and a molecular weight of 429.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 150401895
• Molecular Formula: C18H17BrN6O2
• Molecular Weight: 429.28 g/mol
• Exact Mass: 428.06
• IUPAC Name: trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
• SMILES: C[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)C(=O)Nc1cnc(Br)cn1
• InChI: InChI=1S/C18H17BrN6O2/c1-9(17(26)25-15-8-20-14(19)7-21-15)22-18(27)11-6-10(11)16-23-12-4-2-3-5-13(12)24-16/h2-5,7-11H,6H2,1H3,(H,22,27)(H,23,24)(H,21,25,26)/t9-,10+,11+/m1/s1
• InChIKey: HDYDMTKWUCBROP-VWYCJHECSA-N
• XLogP: 2.36
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.28
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (CID 150401895) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)C(=O)Nc1cnc(Br)cn1.

What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?

The InChIKey is HDYDMTKWUCBROP-VWYCJHECSA-N. The full InChI is InChI=1S/C18H17BrN6O2/c1-9(17(26)25-15-8-20-14(19)7-21-15)22-18(27)11-6-10(11)16-23-12-4-2-3-5-13(12)24-16/h2-5,7-11H,6H2,1H3,(H,22,27)(H,23,24)(H,21,25,26)/t9-,10+,11+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 429.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 150401895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).