6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide

C27H21FN8O — CID 77458574

IUPAC6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H21FN8O/c1-16(18-6-8-22(28)9-7-18)34-27(37)24-26(32-15-23(11-29)35-24)30-12-17-2-4-19(5-3-17)20-10-21-14-33-36-25(21)31-13-20/h2-10,13-16H,12H2,1H3,(H,30,32)(H,34,37)(H,31,33,36)
InChIKeyWGAHWZXBOXRSDK-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.53
Rot. Bonds7

About 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide

6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide (PubChem CID 77458574) has the molecular formula C27H21FN8O and a molecular weight of 492.52 g/mol. Its IUPAC name is 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide
PubChem CID77458574
Molecular FormulaC27H21FN8O
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H21FN8O/c1-16(18-6-8-22(28)9-7-18)34-27(37)24-26(32-15-23(11-29)35-24)30-12-17-2-4-19(5-3-17)20-10-21-14-33-36-25(21)31-13-20/h2-10,13-16H,12H2,1H3,(H,30,32)(H,34,37)(H,31,33,36)
InChIKeyWGAHWZXBOXRSDK-UHFFFAOYSA-N
XLogP4.53
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide?
The IUPAC name of 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide (CID 77458574) is 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide?
The canonical SMILES for 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide is CC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide?
The InChIKey is WGAHWZXBOXRSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O/c1-16(18-6-8-22(28)9-7-18)34-27(37)24-26(32-15-23(11-29)35-24)30-12-17-2-4-19(5-3-17)20-10-21-14-33-36-25(21)31-13-20/h2-10,13-16H,12H2,1H3,(H,30,32)(H,34,37)(H,31,33,36).
What are the key properties of 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide?
6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide is sourced from PubChem (CID 77458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).