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

C27H21FN8O — CID 67086381

IUPAC5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)nc1)c1ccc(F)cc1
InChIInChI=1S/C27H21FN8O/c1-16(19-3-5-22(28)6-4-19)35-27(37)23-8-18(10-29)13-32-26(23)31-12-17-2-7-24(30-11-17)20-9-21-15-34-36-25(21)33-14-20/h2-9,11,13-16H,12H2,1H3,(H,31,32)(H,35,37)(H,33,34,36)/t16-/m0/s1
InChIKeyWAXWBKJZJCBQJS-INIZCTEOSA-N
MW492.52 g/mol
LogP4.53
Rot. Bonds7

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

5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide (PubChem CID 67086381) has the molecular formula C27H21FN8O and a molecular weight of 492.52 g/mol. Its IUPAC name is 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
PubChem CID67086381
Molecular FormulaC27H21FN8O
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)nc1)c1ccc(F)cc1
InChIInChI=1S/C27H21FN8O/c1-16(19-3-5-22(28)6-4-19)35-27(37)23-8-18(10-29)13-32-26(23)31-12-17-2-7-24(30-11-17)20-9-21-15-34-36-25(21)33-14-20/h2-9,11,13-16H,12H2,1H3,(H,31,32)(H,35,37)(H,33,34,36)/t16-/m0/s1
InChIKeyWAXWBKJZJCBQJS-INIZCTEOSA-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 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide (CID 67086381) is 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)nc1)c1ccc(F)cc1.
What is the InChIKey of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
The InChIKey is WAXWBKJZJCBQJS-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21FN8O/c1-16(19-3-5-22(28)6-4-19)35-27(37)23-8-18(10-29)13-32-26(23)31-12-17-2-7-24(30-11-17)20-9-21-15-34-36-25(21)33-14-20/h2-9,11,13-16H,12H2,1H3,(H,31,32)(H,35,37)(H,33,34,36)/t16-/m0/s1.
What are the key properties of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide?
5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-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 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).