2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine

C36H51FN10O4 — CID 162431187

IUPAC2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine
SMILESCC.CC(C)N.Cc1ccn[nH]1.Nc1c(F)cc2[nH]ncc2c1[C@H]1C2CCC(C2)[C@H]1Nc1ccc2c(cnn2CCOC(=O)CC(N)C(=O)O)c1
InChIInChI=1S/C27H30FN7O4.C4H6N2.C3H9N.C2H6/c28-18-9-20-17(12-31-34-20)24(25(18)30)23-13-1-2-14(7-13)26(23)33-16-3-4-21-15(8-16)11-32-35(21)5-6-39-22(36)10-19(29)27(37)38;1-4-2-3-5-6-4;1-3(2)4;1-2/h3-4,8-9,11-14,19,23,26,33H,1-2,5-7,10,29-30H2,(H,31,34)(H,37,38);2-3H,1H3,(H,5,6);3H,4H2,1-2H3;1-2H3/t13?,14?,19?,23-,26-;;;/m1.../s1
InChIKeyNKALZSQBQDFVFJ-OUNQANJUSA-N
MW706.87 g/mol
LogP5.07
Rot. Bonds9

About 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine

2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine (PubChem CID 162431187) has the molecular formula C36H51FN10O4 and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine.

Molecular Properties

Compound Name2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine
PubChem CID162431187
Molecular FormulaC36H51FN10O4
Molecular Weight706.87 g/mol
Exact Mass706.41
IUPAC Name2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine
SMILESCC.CC(C)N.Cc1ccn[nH]1.Nc1c(F)cc2[nH]ncc2c1[C@H]1C2CCC(C2)[C@H]1Nc1ccc2c(cnn2CCOC(=O)CC(N)C(=O)O)c1
InChIInChI=1S/C27H30FN7O4.C4H6N2.C3H9N.C2H6/c28-18-9-20-17(12-31-34-20)24(25(18)30)23-13-1-2-14(7-13)26(23)33-16-3-4-21-15(8-16)11-32-35(21)5-6-39-22(36)10-19(29)27(37)38;1-4-2-3-5-6-4;1-3(2)4;1-2/h3-4,8-9,11-14,19,23,26,33H,1-2,5-7,10,29-30H2,(H,31,34)(H,37,38);2-3H,1H3,(H,5,6);3H,4H2,1-2H3;1-2H3/t13?,14?,19?,23-,26-;;;/m1.../s1
InChIKeyNKALZSQBQDFVFJ-OUNQANJUSA-N
XLogP5.07
TPSA228.87 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine with MolForge

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Related Compounds

2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid
CID 162431216
methyl (2S,13R,14R)-13-[1-(2-aminopropanoyloxymethyl)indazol-5-yl]-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene-12-carboxylate
CID 169279584
2-(5-fluoroindazol-1-yl)ethyl acetate
CID 151811736
2-[5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]indazol-1-yl]acetic acid
CID 142526512
6-(3-aminobutan-2-ylamino)-2-[(1-ethylindazol-5-yl)amino]-5-fluoropyridine-3-carboxamide
CID 135305750
3-[[1-[(4-methoxyphenyl)methyl]indazol-5-yl]amino]piperidine-1-carboxylic acid
CID 66716346
5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 169279500
(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 175550223
methyl 2-(5-methylindazol-1-yl)acetate
CID 13337773
6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 170247378
N-[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-indazol-5-amine
CID 18447422
ethyl 1-(4-aminobutyl)indazole-5-carboxylate
CID 10659083

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine?
The IUPAC name of 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine (CID 162431187) is 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine.
What is the SMILES notation for 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine?
The canonical SMILES for 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine is CC.CC(C)N.Cc1ccn[nH]1.Nc1c(F)cc2[nH]ncc2c1[C@H]1C2CCC(C2)[C@H]1Nc1ccc2c(cnn2CCOC(=O)CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine?
The InChIKey is NKALZSQBQDFVFJ-OUNQANJUSA-N. The full InChI is InChI=1S/C27H30FN7O4.C4H6N2.C3H9N.C2H6/c28-18-9-20-17(12-31-34-20)24(25(18)30)23-13-1-2-14(7-13)26(23)33-16-3-4-21-15(8-16)11-32-35(21)5-6-39-22(36)10-19(29)27(37)38;1-4-2-3-5-6-4;1-3(2)4;1-2/h3-4,8-9,11-14,19,23,26,33H,1-2,5-7,10,29-30H2,(H,31,34)(H,37,38);2-3H,1H3,(H,5,6);3H,4H2,1-2H3;1-2H3/t13?,14?,19?,23-,26-;;;/m1.../s1.
What are the key properties of 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine?
2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine has a molecular weight of 706.87 g/mol, XLogP of 5.07, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-4-oxobutanoic acid;ethane;5-methyl-1H-pyrazole;propan-2-amine is sourced from PubChem (CID 162431187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).