benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride

C197H53ClF2N12O7 — CID 160594008

About benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride

benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride (PubChem CID 160594008) has the molecular formula C197H53ClF2N12O7 and a molecular weight of 2773.12 g/mol. Its IUPAC name is benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride
• PubChem CID: 160594008
• Molecular Formula: C197H53ClF2N12O7
• Molecular Weight: 2773.12 g/mol
• Exact Mass: 2770.38
• IUPAC Name: benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(CC(=O)OCc3ccccc3)ncc2F)n1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)O)n1.Cl.Nc1cc(NC(=O)OCc2ccccc2)ncc1F
• InChI: InChI=1S/C147H4.C26H24FN5O3.C13H12FN3O2.C11H12N4O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16-12-28-17(2)31-25(16)21-13-30-32(3)26(21)23(33)10-19-9-20(29-14-22(19)27)11-24(34)35-15-18-7-5-4-6-8-18;14-10-7-16-12(6-11(10)15)17-13(18)19-8-9-4-2-1-3-5-9;1-6-4-12-7(2)14-9(6)8-5-13-15(3)10(8)11(16)17;/h1H,2H3;4-9,12-14H,10-11,15H2,1-3H3;1-7H,8H2,(H3,15,16,17,18);4-5H,1-3H3,(H,16,17);1H
• InChIKey: NKRRFNKWXJIJSD-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 258.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2773.12
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride?

The IUPAC name of benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride (CID 160594008) is benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride.

What is the SMILES notation for benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride?

The canonical SMILES for benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(CC(=O)OCc3ccccc3)ncc2F)n1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)O)n1.Cl.Nc1cc(NC(=O)OCc2ccccc2)ncc1F.

What is the InChIKey of benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride?

The InChIKey is NKRRFNKWXJIJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C147H4.C26H24FN5O3.C13H12FN3O2.C11H12N4O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16-12-28-17(2)31-25(16)21-13-30-32(3)26(21)23(33)10-19-9-20(29-14-22(19)27)11-24(34)35-15-18-7-5-4-6-8-18;14-10-7-16-12(6-11(10)15)17-13(18)19-8-9-4-2-1-3-5-9;1-6-4-12-7(2)14-9(6)8-5-13-15(3)10(8)11(16)17;/h1H,2H3;4-9,12-14H,10-11,15H2,1-3H3;1-7H,8H2,(H3,15,16,17,18);4-5H,1-3H3,(H,16,17);1H.

What are the key properties of benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride?

benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride has a molecular weight of 2773.12 g/mol, XLogP of 8.79, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride is sourced from PubChem (CID 160594008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).