(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H27BrF3N7O3 — CID 167521780

About (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521780) has the molecular formula C26H27BrF3N7O3 and a molecular weight of 622.45 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167521780
• Molecular Formula: C26H27BrF3N7O3
• Molecular Weight: 622.45 g/mol
• Exact Mass: 621.13
• IUPAC Name: (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)NC(C#N)c3cnn4cccc(Br)c34)N(C(=O)[C@H]3N=C(C(F)(F)F)N[C@]3(C)OC3CC3)C[C@@H]21
• InChI: InChI=1S/C26H27BrF3N7O3/c1-24(2)14-11-36(22(39)20-25(3,40-12-6-7-12)35-23(34-20)26(28,29)30)19(17(14)24)21(38)33-16(9-31)13-10-32-37-8-4-5-15(27)18(13)37/h4-5,8,10,12,14,16-17,19-20H,6-7,11H2,1-3H3,(H,33,38)(H,34,35)/t14-,16?,17-,19-,20+,25+/m0/s1
• InChIKey: JGNVWLGYDBAWET-ZMKOAJJQSA-N
• XLogP: 3.09
• TPSA: 124.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521780) is (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)NC(C#N)c3cnn4cccc(Br)c34)N(C(=O)[C@H]3N=C(C(F)(F)F)N[C@]3(C)OC3CC3)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JGNVWLGYDBAWET-ZMKOAJJQSA-N. The full InChI is InChI=1S/C26H27BrF3N7O3/c1-24(2)14-11-36(22(39)20-25(3,40-12-6-7-12)35-23(34-20)26(28,29)30)19(17(14)24)21(38)33-16(9-31)13-10-32-37-8-4-5-15(27)18(13)37/h4-5,8,10,12,14,16-17,19-20H,6-7,11H2,1-3H3,(H,33,38)(H,34,35)/t14-,16?,17-,19-,20+,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 622.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).