1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H26F3N5O3 — CID 155843488

About 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843488) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155843488
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCc1cccnc1)c1cc(-c2cnc(-c3ccccc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25N5O.C2HF3O2/c32-26(28-12-10-19-5-4-11-27-14-19)24-13-22(18-31(24)17-20-8-9-20)23-15-29-25(30-16-23)21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-7,11,13-16,18,20H,8-10,12,17H2,(H,28,32);(H,6,7)
• InChIKey: IJNNNDHUEOOWAA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155843488) is 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1cccnc1)c1cc(-c2cnc(-c3ccccc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IJNNNDHUEOOWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C2HF3O2/c32-26(28-12-10-19-5-4-11-27-14-19)24-13-22(18-31(24)17-20-8-9-20)23-15-29-25(30-16-23)21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-7,11,13-16,18,20H,8-10,12,17H2,(H,28,32);(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).