N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C18H13BrF3N5O2 — CID 59327627

About N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 59327627) has the molecular formula C18H13BrF3N5O2 and a molecular weight of 468.23 g/mol. Its IUPAC name is N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 59327627
• Molecular Formula: C18H13BrF3N5O2
• Molecular Weight: 468.23 g/mol
• Exact Mass: 467.02
• IUPAC Name: N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
• SMILES: C[C@@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C18H13BrF3N5O2/c1-17(9-23,10-27-8-15-14(26-27)6-12(19)7-24-15)25-16(28)11-2-4-13(5-3-11)29-18(20,21)22/h2-8H,10H2,1H3,(H,25,28)/t17-/m1/s1
• InChIKey: VKXRLVBOBHRYRD-QGZVFWFLSA-N
• XLogP: 3.80
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.23
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 59327627) is N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is C[C@@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is VKXRLVBOBHRYRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13BrF3N5O2/c1-17(9-23,10-27-8-15-14(26-27)6-12(19)7-24-15)25-16(28)11-2-4-13(5-3-11)29-18(20,21)22/h2-8H,10H2,1H3,(H,25,28)/t17-/m1/s1.

What are the key properties of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?

N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 468.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59327627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).