bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C104H95BBrF6N19O8 — CID 163628404

IUPACbis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCCn1cc(-c2cnc(N)c(Br)c2)cn1.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(CC)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(CC)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1C(C)C
InChIInChI=1S/2C33H28F2N6O2.C28H28BF2N3O4.C10H11BrN4/c2*1-5-40-17-23(16-39-40)22-14-26(32(36)38-15-22)25-11-6-20(12-28(25)35)13-29(42)27-18-41(19(2)3)33(37-4)30(31(27)43)21-7-9-24(34)10-8-21;1-16(2)34-15-20(24(35)23(25(34)32-7)17-8-10-18(30)11-9-17)26(36)33-19-12-13-21(22(31)14-19)29-37-27(3,4)28(5,6)38-29;1-2-15-6-8(5-14-15)7-3-9(11)10(12)13-4-7/h2*6-12,14-19H,5,13H2,1-3H3,(H2,36,38);8-16H,1-6H3,(H,33,36);3-6H,2H2,1H3,(H2,12,13)
InChIKeyHTYQBLNYIMEASQ-UHFFFAOYSA-N
MW1943.73 g/mol
LogP21.54
Rot. Bonds23

About bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide

bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 163628404) has the molecular formula C104H95BBrF6N19O8 and a molecular weight of 1943.73 g/mol. Its IUPAC name is bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Namebis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID163628404
Molecular FormulaC104H95BBrF6N19O8
Molecular Weight1943.73 g/mol
Exact Mass1941.68
IUPAC Namebis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCCn1cc(-c2cnc(N)c(Br)c2)cn1.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(CC)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(CC)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1C(C)C
InChIInChI=1S/2C33H28F2N6O2.C28H28BF2N3O4.C10H11BrN4/c2*1-5-40-17-23(16-39-40)22-14-26(32(36)38-15-22)25-11-6-20(12-28(25)35)13-29(42)27-18-41(19(2)3)33(37-4)30(31(27)43)21-7-9-24(34)10-8-21;1-16(2)34-15-20(24(35)23(25(34)32-7)17-8-10-18(30)11-9-17)26(36)33-19-12-13-21(22(31)14-19)29-37-27(3,4)28(5,6)38-29;1-2-15-6-8(5-14-15)7-3-9(11)10(12)13-4-7/h2*6-12,14-19H,5,13H2,1-3H3,(H2,36,38);8-16H,1-6H3,(H,33,36);3-6H,2H2,1H3,(H2,12,13)
InChIKeyHTYQBLNYIMEASQ-UHFFFAOYSA-N
XLogP21.54
TPSA330.97 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.73
LogP ≤ 521.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide with MolForge

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Related Compounds

bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride
CID 163607275
N-[4-[2-amino-5-(1-cyclohexylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide;N-[4-[2-amino-5-(1-cyclohexylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-cyclopropyl-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide;N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide;N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-cyclopropyl-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide;N-[4-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-cyclopropyl-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 163770927
N-[4-[2-amino-5-(1-cyclohexylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-1-cyclobutyl-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide;N-[4-[2-amino-5-(1-cyclohexylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide;N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-6-cyano-1-cyclobutyl-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide;N-[4-[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-fluorophenyl]-6-cyano-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide;N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2,5-difluorophenyl]-6-cyano-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 163984900

Frequently Asked Questions

What is the IUPAC name of bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 163628404) is bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CCn1cc(-c2cnc(N)c(Br)c2)cn1.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(CC)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(CC)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1C(C)C.
What is the InChIKey of bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is HTYQBLNYIMEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H28F2N6O2.C28H28BF2N3O4.C10H11BrN4/c2*1-5-40-17-23(16-39-40)22-14-26(32(36)38-15-22)25-11-6-20(12-28(25)35)13-29(42)27-18-41(19(2)3)33(37-4)30(31(27)43)21-7-9-24(34)10-8-21;1-16(2)34-15-20(24(35)23(25(34)32-7)17-8-10-18(30)11-9-17)26(36)33-19-12-13-21(22(31)14-19)29-37-27(3,4)28(5,6)38-29;1-2-15-6-8(5-14-15)7-3-9(11)10(12)13-4-7/h2*6-12,14-19H,5,13H2,1-3H3,(H2,36,38);8-16H,1-6H3,(H,33,36);3-6H,2H2,1H3,(H2,12,13).
What are the key properties of bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 1943.73 g/mol, XLogP of 21.54, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[2-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);3-bromo-5-(1-ethylpyrazol-4-yl)pyridin-2-amine;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 163628404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).