1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C27H23F4N5O3 — CID 155824722

About 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824722) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155824722
• Molecular Formula: C27H23F4N5O3
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NC(=O)c2cc(-c3cnc(-c4cccnc4)nc3)cn2CC2CC2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H22FN5O.C2HF3O2/c1-16-4-7-21(10-22(16)26)30-25(32)23-9-19(15-31(23)14-17-5-6-17)20-12-28-24(29-13-20)18-3-2-8-27-11-18;3-2(4,5)1(6)7/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,30,32);(H,6,7)
• InChIKey: ZAXKXCZSSLFMDY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155824722) is 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2cc(-c3cnc(-c4cccnc4)nc3)cn2CC2CC2)cc1F.O=C(O)C(F)(F)F.

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

The InChIKey is ZAXKXCZSSLFMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O.C2HF3O2/c1-16-4-7-21(10-22(16)26)30-25(32)23-9-19(15-31(23)14-17-5-6-17)20-12-28-24(29-13-20)18-3-2-8-27-11-18;3-2(4,5)1(6)7/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,30,32);(H,6,7).

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

1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).