2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

C42H48FN9O3 — CID 68911708

IUPAC2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5CC4CN5)c3)c2)n1
InChIInChI=1S/C42H48FN9O3/c1-3-36-33(39(48-29-13-15-55-16-14-29)34-23-47-52(4-2)40(34)50-36)22-46-42(54)38-10-6-9-37(49-38)41(53)45-20-26-11-12-35(43)32(18-26)28-8-5-7-27(17-28)24-51-25-30-19-31(51)21-44-30/h5-12,17-18,23,29-31,44H,3-4,13-16,19-22,24-25H2,1-2H3,(H,45,53)(H,46,54)(H,48,50)/t30-,31?/m0/s1
InChIKeyIFIKJHCOKLVEMT-FSRLHOSWSA-N
MW745.90 g/mol
LogP5.21
Rot. Bonds13

About 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 68911708) has the molecular formula C42H48FN9O3 and a molecular weight of 745.90 g/mol. Its IUPAC name is 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
PubChem CID68911708
Molecular FormulaC42H48FN9O3
Molecular Weight745.90 g/mol
Exact Mass745.39
IUPAC Name2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5CC4CN5)c3)c2)n1
InChIInChI=1S/C42H48FN9O3/c1-3-36-33(39(48-29-13-15-55-16-14-29)34-23-47-52(4-2)40(34)50-36)22-46-42(54)38-10-6-9-37(49-38)41(53)45-20-26-11-12-35(43)32(18-26)28-8-5-7-27(17-28)24-51-25-30-19-31(51)21-44-30/h5-12,17-18,23,29-31,44H,3-4,13-16,19-22,24-25H2,1-2H3,(H,45,53)(H,46,54)(H,48,50)/t30-,31?/m0/s1
InChIKeyIFIKJHCOKLVEMT-FSRLHOSWSA-N
XLogP5.21
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (CID 68911708) is 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@H]5CC4CN5)c3)c2)n1.
What is the InChIKey of 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is IFIKJHCOKLVEMT-FSRLHOSWSA-N. The full InChI is InChI=1S/C42H48FN9O3/c1-3-36-33(39(48-29-13-15-55-16-14-29)34-23-47-52(4-2)40(34)50-36)22-46-42(54)38-10-6-9-37(49-38)41(53)45-20-26-11-12-35(43)32(18-26)28-8-5-7-27(17-28)24-51-25-30-19-31(51)21-44-30/h5-12,17-18,23,29-31,44H,3-4,13-16,19-22,24-25H2,1-2H3,(H,45,53)(H,46,54)(H,48,50)/t30-,31?/m0/s1.
What are the key properties of 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 745.90 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 68911708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).