2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C29H25FN8O — CID 163517347

IUPAC2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3[nH]cc(N)c3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H25FN8O/c1-16(19-3-5-21(6-4-19)25-15-35-28-26(38-25)24(32)14-34-28)36-27-23(11-18(12-31)13-33-27)29(39)37-17(2)20-7-9-22(30)10-8-20/h3-11,13-17H,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,39)/t16-,17+/m1/s1
InChIKeyDHWCVEBUQNRWEE-SJORKVTESA-N
MW520.57 g/mol
LogP5.28
Rot. Bonds7

About 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 163517347) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID163517347
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3[nH]cc(N)c3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H25FN8O/c1-16(19-3-5-21(6-4-19)25-15-35-28-26(38-25)24(32)14-34-28)36-27-23(11-18(12-31)13-33-27)29(39)37-17(2)20-7-9-22(30)10-8-20/h3-11,13-17H,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,39)/t16-,17+/m1/s1
InChIKeyDHWCVEBUQNRWEE-SJORKVTESA-N
XLogP5.28
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 163517347) is 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3[nH]cc(N)c3n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is DHWCVEBUQNRWEE-SJORKVTESA-N. The full InChI is InChI=1S/C29H25FN8O/c1-16(19-3-5-21(6-4-19)25-15-35-28-26(38-25)24(32)14-34-28)36-27-23(11-18(12-31)13-33-27)29(39)37-17(2)20-7-9-22(30)10-8-20/h3-11,13-17H,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,39)/t16-,17+/m1/s1.
What are the key properties of 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 163517347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).