1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one

C59H68F4N14O3S2 — CID 156693011

IUPAC1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCN(CC(C(=O)C(CN4CCN(c5cc(F)c6nn(CC)c(N(CC)c7nc(-c8ccc(F)cc8)cs7)c6c5)CC4)N4CC(O)C4)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C59H68F4N14O3S2/c1-5-74(58-64-49(35-81-58)37-9-13-39(60)14-10-37)56-45-25-41(27-47(62)53(45)66-76(56)7-3)70-21-17-68(18-22-70)33-51(72-29-43(78)30-72)55(80)52(73-31-44(79)32-73)34-69-19-23-71(24-20-69)42-26-46-54(48(63)28-42)67-77(8-4)57(46)75(6-2)59-65-50(36-82-59)38-11-15-40(61)16-12-38/h9-16,25-28,35-36,43-44,51-52,78-79H,5-8,17-24,29-34H2,1-4H3
InChIKeyTUNBZUVQGKYOAL-UHFFFAOYSA-N
MW1161.41 g/mol
LogP8.15
Rot. Bonds20

About 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one

1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one (PubChem CID 156693011) has the molecular formula C59H68F4N14O3S2 and a molecular weight of 1161.41 g/mol. Its IUPAC name is 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one
PubChem CID156693011
Molecular FormulaC59H68F4N14O3S2
Molecular Weight1161.41 g/mol
Exact Mass1160.50
IUPAC Name1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCN(CC(C(=O)C(CN4CCN(c5cc(F)c6nn(CC)c(N(CC)c7nc(-c8ccc(F)cc8)cs7)c6c5)CC4)N4CC(O)C4)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C59H68F4N14O3S2/c1-5-74(58-64-49(35-81-58)37-9-13-39(60)14-10-37)56-45-25-41(27-47(62)53(45)66-76(56)7-3)70-21-17-68(18-22-70)33-51(72-29-43(78)30-72)55(80)52(73-31-44(79)32-73)34-69-19-23-71(24-20-69)42-26-46-54(48(63)28-42)67-77(8-4)57(46)75(6-2)59-65-50(36-82-59)38-11-15-40(61)16-12-38/h9-16,25-28,35-36,43-44,51-52,78-79H,5-8,17-24,29-34H2,1-4H3
InChIKeyTUNBZUVQGKYOAL-UHFFFAOYSA-N
XLogP8.15
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.41
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one with MolForge

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Related Compounds

2-((7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-2-isopropyl-2H-indazol-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 139423639
2-((2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-2H-indazol-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 139423681
(R)-2-(ethyl(2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)piperazin-1-yl)-2H-indazol-3-yl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 149680053
4-(3,4-difluorophenyl)-2-(ethyl(2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-2H-indazol-3-yl)amino)thiazole-5-carbonitrile
CID 150111397
4-(3,4-difluorophenyl)-2-((2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-2H-indazol-3-yl)(methyl)amino)thiazole-5-carbonitrile
CID 150776883
2-[[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 152273413
2-(ethyl(2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-2H-indazol-3-yl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 152415784
2-(ethyl(2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)-2-(trifluoromethyl)piperazin-1-yl)-2H-indazol-3-yl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 153335007
2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 153335026
2-((2-ethyl-7-fluoro-5-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)-2-(trifluoromethyl)piperazin-1-yl)-2H-indazol-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 154641372
2-[Ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 139423694
2-[4-[2-Ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 150805165

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?
The IUPAC name of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one (CID 156693011) is 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?
The canonical SMILES for 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one is CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCN(CC(C(=O)C(CN4CCN(c5cc(F)c6nn(CC)c(N(CC)c7nc(-c8ccc(F)cc8)cs7)c6c5)CC4)N4CC(O)C4)N4CC(O)C4)CC3)cc(F)c2nn1CC.
What is the InChIKey of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?
The InChIKey is TUNBZUVQGKYOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68F4N14O3S2/c1-5-74(58-64-49(35-81-58)37-9-13-39(60)14-10-37)56-45-25-41(27-47(62)53(45)66-76(56)7-3)70-21-17-68(18-22-70)33-51(72-29-43(78)30-72)55(80)52(73-31-44(79)32-73)34-69-19-23-71(24-20-69)42-26-46-54(48(63)28-42)67-77(8-4)57(46)75(6-2)59-65-50(36-82-59)38-11-15-40(61)16-12-38/h9-16,25-28,35-36,43-44,51-52,78-79H,5-8,17-24,29-34H2,1-4H3.
What are the key properties of 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one?
1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one has a molecular weight of 1161.41 g/mol, XLogP of 8.15, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-2,4-bis(3-hydroxyazetidin-1-yl)pentan-3-one is sourced from PubChem (CID 156693011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).