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

C49H40BrClF3N17O4 — CID 162213174

IUPAC2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
SMILESBrc1ncccn1.C1=CCN=C1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)c1ccnn1-c1ncccn1)c1cccc(F)c1.O=C(O)c1ccnn1-c1ncccn1.c1cnc(-n2cccn2)nc1
InChIInChI=1S/C26H20ClF3N6O2.C8H6N4O2.C7H6N4.C4H3BrN2.C4H5N/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;13-7(14)6-2-5-11-12(6)8-9-3-1-4-10-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;1-2-4-5-3-1/h1-13,17,22H,14-15H2,(H,34,37);1-5H,(H,13,14);1-6H;1-3H;1-3H,4H2
InChIKeyZTCWTVDXIFCHFZ-UHFFFAOYSA-N
MW1103.32 g/mol
LogP7.65
Rot. Bonds10

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

2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole (PubChem CID 162213174) has the molecular formula C49H40BrClF3N17O4 and a molecular weight of 1103.32 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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole.

Molecular Properties

Compound Name2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
PubChem CID162213174
Molecular FormulaC49H40BrClF3N17O4
Molecular Weight1103.32 g/mol
Exact Mass1101.23
IUPAC Name2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
SMILESBrc1ncccn1.C1=CCN=C1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)c1ccnn1-c1ncccn1)c1cccc(F)c1.O=C(O)c1ccnn1-c1ncccn1.c1cnc(-n2cccn2)nc1
InChIInChI=1S/C26H20ClF3N6O2.C8H6N4O2.C7H6N4.C4H3BrN2.C4H5N/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;13-7(14)6-2-5-11-12(6)8-9-3-1-4-10-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;1-2-4-5-3-1/h1-13,17,22H,14-15H2,(H,34,37);1-5H,(H,13,14);1-6H;1-3H;1-3H,4H2
InChIKeyZTCWTVDXIFCHFZ-UHFFFAOYSA-N
XLogP7.65
TPSA255.65 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.32
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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

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Related Compounds

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
4-[2-(3-Chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxamide;4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
CID 160930808
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide;2-chloropyrimidine;methane;1-pyrimidin-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid;2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine;4-(trifluoromethyl)-2H-pyrrole
CID 161735188
(2S)-1-[5-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carbonyl]pyrrolidine-2-carboxamide;5-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-2-carboxylic acid;hydrochloride
CID 160254709
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
CID 162138235
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrrole-2-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
CID 167610427

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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole (CID 162213174) is 2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole is Brc1ncccn1.C1=CCN=C1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)c1ccnn1-c1ncccn1)c1cccc(F)c1.O=C(O)c1ccnn1-c1ncccn1.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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole?
The InChIKey is ZTCWTVDXIFCHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2.C8H6N4O2.C7H6N4.C4H3BrN2.C4H5N/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;13-7(14)6-2-5-11-12(6)8-9-3-1-4-10-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;1-2-4-5-3-1/h1-13,17,22H,14-15H2,(H,34,37);1-5H,(H,13,14);1-6H;1-3H;1-3H,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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole?
2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole has a molecular weight of 1103.32 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 18 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;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole is sourced from PubChem (CID 162213174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).