3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile

C22H21F2N3S — CID 175487415

About 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile

3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile (PubChem CID 175487415) has the molecular formula C22H21F2N3S and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
• PubChem CID: 175487415
• Molecular Formula: C22H21F2N3S
• Molecular Weight: 397.49 g/mol
• Exact Mass: 397.14
• IUPAC Name: 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
• SMILES: CC1=C(C2CC2)NC(N)=C(CC2CC2(F)F)C1c1csc2c(C#N)cccc12
• InChI: InChI=1S/C22H21F2N3S/c1-11-18(17-10-28-20-13(9-25)3-2-4-15(17)20)16(7-14-8-22(14,23)24)21(26)27-19(11)12-5-6-12/h2-4,10,12,14,18,27H,5-8,26H2,1H3
• InChIKey: SSYAJLQSGHGGID-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 61.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?

The IUPAC name of 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile (CID 175487415) is 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile.

What is the SMILES notation for 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?

The canonical SMILES for 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile is CC1=C(C2CC2)NC(N)=C(CC2CC2(F)F)C1c1csc2c(C#N)cccc12.

What is the InChIKey of 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?

The InChIKey is SSYAJLQSGHGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3S/c1-11-18(17-10-28-20-13(9-25)3-2-4-15(17)20)16(7-14-8-22(14,23)24)21(26)27-19(11)12-5-6-12/h2-4,10,12,14,18,27H,5-8,26H2,1H3.

What are the key properties of 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?

3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile has a molecular weight of 397.49 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-cyclopropyl-3-[(2,2-difluorocyclopropyl)methyl]-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 175487415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).