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

C28H29FN6O4 — CID 169279584

IUPACmethyl (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
SMILESCOC(=O)N1c2c(F)cc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@H]2[C@@H]1c1ccc2c(cnn2COC(=O)C(C)N)c1
InChIInChI=1S/C28H29FN6O4/c1-13(30)27(36)39-12-34-21-6-5-16(8-17(21)10-32-34)25-23-15-4-3-14(7-15)22(23)24-18-11-31-33-20(18)9-19(29)26(24)35(25)28(37)38-2/h5-6,8-11,13-15,22-23,25H,3-4,7,12,30H2,1-2H3,(H,31,33)/t13?,14?,15?,22-,23+,25-/m0/s1
InChIKeyIZUSZUSDTWKAQM-WKWBAWQKSA-N
MW532.58 g/mol
LogP4.36
Rot. Bonds4

About 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

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 (PubChem CID 169279584) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID169279584
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Namemethyl (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
SMILESCOC(=O)N1c2c(F)cc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@H]2[C@@H]1c1ccc2c(cnn2COC(=O)C(C)N)c1
InChIInChI=1S/C28H29FN6O4/c1-13(30)27(36)39-12-34-21-6-5-16(8-17(21)10-32-34)25-23-15-4-3-14(7-15)22(23)24-18-11-31-33-20(18)9-19(29)26(24)35(25)28(37)38-2/h5-6,8-11,13-15,22-23,25H,3-4,7,12,30H2,1-2H3,(H,31,33)/t13?,14?,15?,22-,23+,25-/m0/s1
InChIKeyIZUSZUSDTWKAQM-WKWBAWQKSA-N
XLogP4.36
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
[3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate
CID 169279440
2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile
CID 169279408
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
6-fluoro-5-[(1R,2S,13R,14R,15S)-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 169279482
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
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1c2c(F)cc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@H]2[C@@H]1c1ccc2c(cnn2COC(=O)C(C)N)c1.
What is the InChIKey of 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?
The InChIKey is IZUSZUSDTWKAQM-WKWBAWQKSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-13(30)27(36)39-12-34-21-6-5-16(8-17(21)10-32-34)25-23-15-4-3-14(7-15)22(23)24-18-11-31-33-20(18)9-19(29)26(24)35(25)28(37)38-2/h5-6,8-11,13-15,22-23,25H,3-4,7,12,30H2,1-2H3,(H,31,33)/t13?,14?,15?,22-,23+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169279584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).