N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide

C35H32FN7O3 — CID 135204941

IUPACN-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(-c4ccc(CNC(=O)c5cc(-c6ccccc6)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C35H32FN7O3/c1-45-27-11-7-22(8-12-27)21-43-34-32(33(41-43)40-26-13-15-37-20-26)28(14-16-38-34)24-9-10-25(29(36)17-24)19-39-35(44)30-18-31(46-42-30)23-5-3-2-4-6-23/h2-12,14,16-18,26,37H,13,15,19-21H2,1H3,(H,39,44)(H,40,41)/t26-/m1/s1
InChIKeyJGHXAHVSCRSKAR-AREMUKBSSA-N
MW617.69 g/mol
LogP5.65
Rot. Bonds10

About N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 135204941) has the molecular formula C35H32FN7O3 and a molecular weight of 617.69 g/mol. Its IUPAC name is N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID135204941
Molecular FormulaC35H32FN7O3
Molecular Weight617.69 g/mol
Exact Mass617.26
IUPAC NameN-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(-c4ccc(CNC(=O)c5cc(-c6ccccc6)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C35H32FN7O3/c1-45-27-11-7-22(8-12-27)21-43-34-32(33(41-43)40-26-13-15-37-20-26)28(14-16-38-34)24-9-10-25(29(36)17-24)19-39-35(44)30-18-31(46-42-30)23-5-3-2-4-6-23/h2-12,14,16-18,26,37H,13,15,19-21H2,1H3,(H,39,44)(H,40,41)/t26-/m1/s1
InChIKeyJGHXAHVSCRSKAR-AREMUKBSSA-N
XLogP5.65
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 135204941) is N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide is COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(-c4ccc(CNC(=O)c5cc(-c6ccccc6)on5)c(F)c4)ccnc32)cc1.
What is the InChIKey of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is JGHXAHVSCRSKAR-AREMUKBSSA-N. The full InChI is InChI=1S/C35H32FN7O3/c1-45-27-11-7-22(8-12-27)21-43-34-32(33(41-43)40-26-13-15-37-20-26)28(14-16-38-34)24-9-10-25(29(36)17-24)19-39-35(44)30-18-31(46-42-30)23-5-3-2-4-6-23/h2-12,14,16-18,26,37H,13,15,19-21H2,1H3,(H,39,44)(H,40,41)/t26-/m1/s1.
What are the key properties of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 617.69 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).