2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine

C64H62BBrF4N14O8S2 — CID 158668284

IUPAC2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)OC1(C)C.O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(S(=O)(=O)N5CC[C@H](F)C5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C29H25F2N7O3S.C19H14BrFN6O.C16H23BFNO4S/c30-20-2-1-3-22(13-20)34-28(39)15-23-14-27(37-36-23)35-29-25-9-6-19(12-26(25)32-17-33-29)18-4-7-24(8-5-18)42(40,41)38-11-10-21(31)16-38;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-15(2)16(3,4)23-17(22-15)12-5-7-14(8-6-12)24(20,21)19-10-9-13(18)11-19/h1-9,12-14,17,21H,10-11,15-16H2,(H,34,39)(H2,32,33,35,36,37);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);5-8,13H,9-11H2,1-4H3/t21-;;13-/m0.0/s1
InChIKeyIDQBYPLQHXYFPB-SAUZBLMHSA-N
MW1386.13 g/mol
LogP10.71
Rot. Bonds16

About 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine

2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine (PubChem CID 158668284) has the molecular formula C64H62BBrF4N14O8S2 and a molecular weight of 1386.13 g/mol. Its IUPAC name is 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine
PubChem CID158668284
Molecular FormulaC64H62BBrF4N14O8S2
Molecular Weight1386.13 g/mol
Exact Mass1384.35
IUPAC Name2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)OC1(C)C.O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(S(=O)(=O)N5CC[C@H](F)C5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C29H25F2N7O3S.C19H14BrFN6O.C16H23BFNO4S/c30-20-2-1-3-22(13-20)34-28(39)15-23-14-27(37-36-23)35-29-25-9-6-19(12-26(25)32-17-33-29)18-4-7-24(8-5-18)42(40,41)38-11-10-21(31)16-38;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-15(2)16(3,4)23-17(22-15)12-5-7-14(8-6-12)24(20,21)19-10-9-13(18)11-19/h1-9,12-14,17,21H,10-11,15-16H2,(H,34,39)(H2,32,33,35,36,37);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);5-8,13H,9-11H2,1-4H3/t21-;;13-/m0.0/s1
InChIKeyIDQBYPLQHXYFPB-SAUZBLMHSA-N
XLogP10.71
TPSA284.40 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.13
LogP ≤ 510.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3R)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine
CID 158668285
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine
CID 161411349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine (CID 158668284) is 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine is CC1(C)OB(c2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)OC1(C)C.O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(S(=O)(=O)N5CC[C@H](F)C5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine?
The InChIKey is IDQBYPLQHXYFPB-SAUZBLMHSA-N. The full InChI is InChI=1S/C29H25F2N7O3S.C19H14BrFN6O.C16H23BFNO4S/c30-20-2-1-3-22(13-20)34-28(39)15-23-14-27(37-36-23)35-29-25-9-6-19(12-26(25)32-17-33-29)18-4-7-24(8-5-18)42(40,41)38-11-10-21(31)16-38;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-15(2)16(3,4)23-17(22-15)12-5-7-14(8-6-12)24(20,21)19-10-9-13(18)11-19/h1-9,12-14,17,21H,10-11,15-16H2,(H,34,39)(H2,32,33,35,36,37);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);5-8,13H,9-11H2,1-4H3/t21-;;13-/m0.0/s1.
What are the key properties of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine?
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine has a molecular weight of 1386.13 g/mol, XLogP of 10.71, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 158668284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).