(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol

C28H24FN7O2S — CID 58346590

IUPAC(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol
SMILESOC[C@H](O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C28H24FN7O2S/c29-18-3-1-2-16(8-18)11-36-24-7-4-19(9-17(24)10-32-36)33-27-25-21-5-6-23-22(13-35(34-23)12-20(38)14-37)26(21)39-28(25)31-15-30-27/h1-4,7-10,13,15,20,37-38H,5-6,11-12,14H2,(H,30,31,33)/t20-/m1/s1
InChIKeyKWQRTDCRJBICLQ-HXUWFJFHSA-N
MW541.61 g/mol
LogP4.29
Rot. Bonds7

About (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol

(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol (PubChem CID 58346590) has the molecular formula C28H24FN7O2S and a molecular weight of 541.61 g/mol. Its IUPAC name is (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol
PubChem CID58346590
Molecular FormulaC28H24FN7O2S
Molecular Weight541.61 g/mol
Exact Mass541.17
IUPAC Name(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol
SMILESOC[C@H](O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C28H24FN7O2S/c29-18-3-1-2-16(8-18)11-36-24-7-4-19(9-17(24)10-32-36)33-27-25-21-5-6-23-22(13-35(34-23)12-20(38)14-37)26(21)39-28(25)31-15-30-27/h1-4,7-10,13,15,20,37-38H,5-6,11-12,14H2,(H,30,31,33)/t20-/m1/s1
InChIKeyKWQRTDCRJBICLQ-HXUWFJFHSA-N
XLogP4.29
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol with MolForge

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Related Compounds

1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 70683473
(3S,4R)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidine-3,4-diol
CID 71698466
1-[[3-Methyl-1-[2-[[1-methyl-3-(1,3-thiazol-2-yl)indol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
CID 71698902
2-{6-[(3-chloro-4-fluorophenyl)amino]-4,5-dihydro-2H-pyrimido[5',4':4,5]thieno[2,3-e]indazol-2-yl}ethanol
CID 11524499
2-[6-(3-Chloro-4-fluoro-phenylamino)-10-thia-2,3,7,9-tetraazacyclopenta[a]fluoren-2-yl]-ethanol
CID 11690152
2-[2-[11-(3-Chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl]ethylamino]ethanol
CID 57600122
2-[2-[11-(3-Chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl]ethyl-(2-hydroxyethyl)amino]ethanol
CID 57600148
N-[1-(3-Fluorobenzyl)-1H-indazol-5-yl]-6,7-dihydro-5H-pyrrolo[3',4':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 58116799
Ethyl 4-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}-5,7-dihydro-6H-pyrrolo[3',4':4,5]thieno[2,3-d]pyrimidine-6-carboxylate
CID 58116971
2-[2-[11-(3-Chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol
CID 58346417
2-(6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}-4,5-dihydro-2H-pyrimido[5',4':4,5]thieno[2,3-e]indazol-2-yl)ethanol
CID 58346422
2-(6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}-4,5-dihydro-3H-pyrimido[5',4':4,5]thieno[2,3-e]indazol-3-yl)ethyl methanesulfonate
CID 58346423

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol (CID 58346590) is (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol is OC[C@H](O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol?
The InChIKey is KWQRTDCRJBICLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H24FN7O2S/c29-18-3-1-2-16(8-18)11-36-24-7-4-19(9-17(24)10-32-36)33-27-25-21-5-6-23-22(13-35(34-23)12-20(38)14-37)26(21)39-28(25)31-15-30-27/h1-4,7-10,13,15,20,37-38H,5-6,11-12,14H2,(H,30,31,33)/t20-/m1/s1.
What are the key properties of (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol?
(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol has a molecular weight of 541.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol is sourced from PubChem (CID 58346590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).