2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole

C55H50BrClF3N15O5 — CID 157248275

About 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole

2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole (PubChem CID 157248275) has the molecular formula C55H50BrClF3N15O5 and a molecular weight of 1173.46 g/mol. Its IUPAC name is 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole.

Molecular Properties

• Compound Name: 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole
• PubChem CID: 157248275
• Molecular Formula: C55H50BrClF3N15O5
• Molecular Weight: 1173.46 g/mol
• Exact Mass: 1171.29
• IUPAC Name: 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole
• SMILES: Brc1ncccn1.C1=CCN=C1.C1CCOC1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)c1ccnn1-c1ncccn1)c1cccc(F)c1.O=C(O)c1ccnn1-c1ccccc1.c1cnc(-n2cccn2)nc1
• InChI: InChI=1S/C26H20ClF3N6O2.C10H8N2O2.C7H6N4.C4H3BrN2.C4H5N.C4H8O/c27-20-8-2-1-7-19(20)22(23(37)34-17-14-26(29,30)15-17)35(18-6-3-5-16(28)13-18)24(38)21-9-12-33-36(21)25-31-10-4-11-32-25;13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;2*1-2-4-5-3-1/h1-13,17,22H,14-15H2,(H,34,37);1-7H,(H,13,14);1-6H;1-3H;1-3H,4H2;1-4H2
• InChIKey: AWARLTWBOIFLHD-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 239.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.46
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole?

The IUPAC name of 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole (CID 157248275) is 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole.

What is the SMILES notation for 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole?

The canonical SMILES for 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole is Brc1ncccn1.C1=CCN=C1.C1CCOC1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)c1ccnn1-c1ncccn1)c1cccc(F)c1.O=C(O)c1ccnn1-c1ccccc1.c1cnc(-n2cccn2)nc1.

What is the InChIKey of 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole?

The InChIKey is AWARLTWBOIFLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2.C10H8N2O2.C7H6N4.C4H3BrN2.C4H5N.C4H8O/c27-20-8-2-1-7-19(20)22(23(37)34-17-14-26(29,30)15-17)35(18-6-3-5-16(28)13-18)24(38)21-9-12-33-36(21)25-31-10-4-11-32-25;13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;2*1-2-4-5-3-1/h1-13,17,22H,14-15H2,(H,34,37);1-7H,(H,13,14);1-6H;1-3H;1-3H,4H2;1-4H2.

What are the key properties of 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole?

2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole has a molecular weight of 1173.46 g/mol, XLogP of 9.65, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole is sourced from PubChem (CID 157248275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).