(1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C44H49FN8O5 — CID 68946067

IUPAC(1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)c1
InChIInChI=1S/C44H49FN8O5/c1-3-39-36(40(49-32-13-15-58-16-14-32)37-23-48-53(4-2)41(37)50-39)22-47-43(55)31-10-6-9-30(19-31)42(54)46-21-27-11-12-38(45)35(18-27)29-8-5-7-28(17-29)24-51-25-34-20-33(51)26-52(34)44(56)57/h5-12,17-19,23,32-34H,3-4,13-16,20-22,24-26H2,1-2H3,(H,46,54)(H,47,55)(H,49,50)(H,56,57)/t33-,34-/m0/s1
InChIKeyXWUJBKJBQJAGRD-HEVIKAOCSA-N
MW788.92 g/mol
LogP6.21
Rot. Bonds13

About (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68946067) has the molecular formula C44H49FN8O5 and a molecular weight of 788.92 g/mol. Its IUPAC name is (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68946067
Molecular FormulaC44H49FN8O5
Molecular Weight788.92 g/mol
Exact Mass788.38
IUPAC Name(1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)c1
InChIInChI=1S/C44H49FN8O5/c1-3-39-36(40(49-32-13-15-58-16-14-32)37-23-48-53(4-2)41(37)50-39)22-47-43(55)31-10-6-9-30(19-31)42(54)46-21-27-11-12-38(45)35(18-27)29-8-5-7-28(17-29)24-51-25-34-20-33(51)26-52(34)44(56)57/h5-12,17-19,23,32-34H,3-4,13-16,20-22,24-26H2,1-2H3,(H,46,54)(H,47,55)(H,49,50)(H,56,57)/t33-,34-/m0/s1
InChIKeyXWUJBKJBQJAGRD-HEVIKAOCSA-N
XLogP6.21
TPSA153.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 68946067) is (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)c1.
What is the InChIKey of (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XWUJBKJBQJAGRD-HEVIKAOCSA-N. The full InChI is InChI=1S/C44H49FN8O5/c1-3-39-36(40(49-32-13-15-58-16-14-32)37-23-48-53(4-2)41(37)50-39)22-47-43(55)31-10-6-9-30(19-31)42(54)46-21-27-11-12-38(45)35(18-27)29-8-5-7-28(17-29)24-51-25-34-20-33(51)26-52(34)44(56)57/h5-12,17-19,23,32-34H,3-4,13-16,20-22,24-26H2,1-2H3,(H,46,54)(H,47,55)(H,49,50)(H,56,57)/t33-,34-/m0/s1.
What are the key properties of (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 788.92 g/mol, XLogP of 6.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68946067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).