(2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C43H49ClF2N8O6S — CID 68947082

IUPAC(2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)O)[C@@H](C)C4)c3)c2)c(Cl)cc1F
InChIInChI=1S/C43H49ClF2N8O6S/c1-4-38-33(40(50-30-11-15-60-16-12-30)34-22-48-54(5-2)41(34)51-38)23-49-61(58,59)39-19-32(35(44)20-37(39)46)42(55)47-21-27-9-10-36(45)31(18-27)29-8-6-7-28(17-29)25-52-13-14-53(43(56)57)26(3)24-52/h6-10,17-20,22,26,30,49H,4-5,11-16,21,23-25H2,1-3H3,(H,47,55)(H,50,51)(H,56,57)/t26-/m0/s1
InChIKeyFQJBIKQLJJOGKB-SANMLTNESA-N
MW879.43 g/mol
LogP6.80
Rot. Bonds14

About (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 68947082) has the molecular formula C43H49ClF2N8O6S and a molecular weight of 879.43 g/mol. Its IUPAC name is (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID68947082
Molecular FormulaC43H49ClF2N8O6S
Molecular Weight879.43 g/mol
Exact Mass878.32
IUPAC Name(2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)O)[C@@H](C)C4)c3)c2)c(Cl)cc1F
InChIInChI=1S/C43H49ClF2N8O6S/c1-4-38-33(40(50-30-11-15-60-16-12-30)34-22-48-54(5-2)41(34)51-38)23-49-61(58,59)39-19-32(35(44)20-37(39)46)42(55)47-21-27-9-10-36(45)31(18-27)29-8-6-7-28(17-29)25-52-13-14-53(43(56)57)26(3)24-52/h6-10,17-20,22,26,30,49H,4-5,11-16,21,23-25H2,1-3H3,(H,47,55)(H,50,51)(H,56,57)/t26-/m0/s1
InChIKeyFQJBIKQLJJOGKB-SANMLTNESA-N
XLogP6.80
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.43
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 68947082) is (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)O)[C@@H](C)C4)c3)c2)c(Cl)cc1F.
What is the InChIKey of (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is FQJBIKQLJJOGKB-SANMLTNESA-N. The full InChI is InChI=1S/C43H49ClF2N8O6S/c1-4-38-33(40(50-30-11-15-60-16-12-30)34-22-48-54(5-2)41(34)51-38)23-49-61(58,59)39-19-32(35(44)20-37(39)46)42(55)47-21-27-9-10-36(45)31(18-27)29-8-6-7-28(17-29)25-52-13-14-53(43(56)57)26(3)24-52/h6-10,17-20,22,26,30,49H,4-5,11-16,21,23-25H2,1-3H3,(H,47,55)(H,50,51)(H,56,57)/t26-/m0/s1.
What are the key properties of (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 879.43 g/mol, XLogP of 6.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-[5-[[[2-chloro-5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]-4-fluorobenzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68947082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).