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;hydrochloride

C50H49ClF2N12O7 — CID 161411271

IUPACbenzyl 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;hydrochloride
SMILESCc1ncc(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
InChIInChI=1S/C26H24FN5O3.C13H12FN3O2.C11H12N4O2.ClH/c1-16-12-28-17(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;/h4-9,12-14H,10-11,15H2,1-3H3;1-7H,8H2,(H3,15,16,17,18);4-5H,1-3H3,(H,16,17);1H
InChIKeyJAGUITZYYYZLOZ-UHFFFAOYSA-N
MW1003.47 g/mol
LogP7.90
Rot. Bonds13

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;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;hydrochloride (PubChem CID 161411271) has the molecular formula C50H49ClF2N12O7 and a molecular weight of 1003.47 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;hydrochloride.

Molecular Properties

Compound Namebenzyl 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;hydrochloride
PubChem CID161411271
Molecular FormulaC50H49ClF2N12O7
Molecular Weight1003.47 g/mol
Exact Mass1002.35
IUPAC Namebenzyl 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;hydrochloride
SMILESCc1ncc(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
InChIInChI=1S/C26H24FN5O3.C13H12FN3O2.C11H12N4O2.ClH/c1-16-12-28-17(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;/h4-9,12-14H,10-11,15H2,1-3H3;1-7H,8H2,(H3,15,16,17,18);4-5H,1-3H3,(H,16,17);1H
InChIKeyJAGUITZYYYZLOZ-UHFFFAOYSA-N
XLogP7.90
TPSA258.00 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.47
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 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;hydrochloride with MolForge

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Related Compounds

ethyl 5-[5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]pyridine-2-carboxylate
CID 124125943
2-(4-fluorophenyl)-3-[2-[2-(4-fluorophenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-1-ium-1-yl]-4-pyridinyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 169887695
5-[6-(4,4-Difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 175894505
Benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate
CID 157989337
11-(3-Methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol
CID 157132560
Ethyl 1-(2-fluoro-4-pyridinyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-1-(2-morpholin-4-yl-4-pyridinyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;morpholine
CID 157149370
7-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;ethyl 6-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 157184425
tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide
CID 157200100
tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 157591773
tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperidin-4-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide
CID 157627683
tert-butyl (2S)-4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide
CID 157739083
3-[4-(4,5-dihydro-1H-imidazol-2-yl)-5-ethylpyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;ethane-1,2-diamine;ethyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 157879494

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;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;hydrochloride (CID 161411271) 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;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;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;hydrochloride is 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;hydrochloride?
The InChIKey is JAGUITZYYYZLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3.C13H12FN3O2.C11H12N4O2.ClH/c1-16-12-28-17(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;/h4-9,12-14H,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;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;hydrochloride has a molecular weight of 1003.47 g/mol, XLogP of 7.90, 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;hydrochloride is sourced from PubChem (CID 161411271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).