5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide

C26H20FN9O — CID 67086596

IUPAC5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1cnc(-c2cnc3[nH]ncc3c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C26H20FN9O/c1-15(17-2-4-20(27)5-3-17)35-26(37)22-6-16(8-28)9-31-25(22)33-13-21-12-30-23(14-29-21)18-7-19-11-34-36-24(19)32-10-18/h2-7,9-12,14-15H,13H2,1H3,(H,31,33)(H,35,37)(H,32,34,36)/t15-/m0/s1
InChIKeySAZZCTOLQGUDPV-HNNXBMFYSA-N
MW493.51 g/mol
LogP3.92
Rot. Bonds7

About 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide

5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide (PubChem CID 67086596) has the molecular formula C26H20FN9O and a molecular weight of 493.51 g/mol. Its IUPAC name is 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide
PubChem CID67086596
Molecular FormulaC26H20FN9O
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1cnc(-c2cnc3[nH]ncc3c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C26H20FN9O/c1-15(17-2-4-20(27)5-3-17)35-26(37)22-6-16(8-28)9-31-25(22)33-13-21-12-30-23(14-29-21)18-7-19-11-34-36-24(19)32-10-18/h2-7,9-12,14-15H,13H2,1H3,(H,31,33)(H,35,37)(H,32,34,36)/t15-/m0/s1
InChIKeySAZZCTOLQGUDPV-HNNXBMFYSA-N
XLogP3.92
TPSA145.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide (CID 67086596) is 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1cnc(-c2cnc3[nH]ncc3c2)cn1)c1ccc(F)cc1.
What is the InChIKey of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide?
The InChIKey is SAZZCTOLQGUDPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20FN9O/c1-15(17-2-4-20(27)5-3-17)35-26(37)22-6-16(8-28)9-31-25(22)33-13-21-12-30-23(14-29-21)18-7-19-11-34-36-24(19)32-10-18/h2-7,9-12,14-15H,13H2,1H3,(H,31,33)(H,35,37)(H,32,34,36)/t15-/m0/s1.
What are the key properties of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide?
5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).