5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide

C22H13BrCl2F7N5O — CID 155410667

About 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide

5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide (PubChem CID 155410667) has the molecular formula C22H13BrCl2F7N5O and a molecular weight of 647.18 g/mol. Its IUPAC name is 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
• PubChem CID: 155410667
• Molecular Formula: C22H13BrCl2F7N5O
• Molecular Weight: 647.18 g/mol
• Exact Mass: 644.96
• IUPAC Name: 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
• SMILES: Cn1c(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C22H13BrCl2F7N5O/c1-36-16(25)14(20(26,21(27,28)29)22(30,31)32)15(23)18(36)37-8-11(7-34-37)10-2-3-13(24)12(6-10)17(38)35-19(9-33)4-5-19/h2-3,6-8H,4-5H2,1H3,(H,35,38)
• InChIKey: DCBWXJLCFXFJIM-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.18
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

The IUPAC name of 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide (CID 155410667) is 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide.

What is the SMILES notation for 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

The canonical SMILES for 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide is Cn1c(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1.

What is the InChIKey of 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

The InChIKey is DCBWXJLCFXFJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrCl2F7N5O/c1-36-16(25)14(20(26,21(27,28)29)22(30,31)32)15(23)18(36)37-8-11(7-34-37)10-2-3-13(24)12(6-10)17(38)35-19(9-33)4-5-19/h2-3,6-8H,4-5H2,1H3,(H,35,38).

What are the key properties of 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide has a molecular weight of 647.18 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-bromo-5-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide is sourced from PubChem (CID 155410667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).