2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C34H35FN8O3 — CID 140751731

IUPAC2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc([C@H]2COCCN2[C@H](N)CNC(=O)c2cccnc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H35FN8O3/c1-22(25-8-10-28(35)11-9-25)42-34(45)29-15-24(16-36)18-40-32(29)39-17-23-4-6-26(7-5-23)30-21-46-14-13-43(30)31(37)20-41-33(44)27-3-2-12-38-19-27/h2-12,15,18-19,22,30-31H,13-14,17,20-21,37H2,1H3,(H,39,40)(H,41,44)(H,42,45)/t22-,30+,31-/m0/s1
InChIKeyUXQWKSXERUSJHT-VHCCWIOHSA-N
MW622.71 g/mol
LogP3.68
Rot. Bonds11

About 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 140751731) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID140751731
Molecular FormulaC34H35FN8O3
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc([C@H]2COCCN2[C@H](N)CNC(=O)c2cccnc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H35FN8O3/c1-22(25-8-10-28(35)11-9-25)42-34(45)29-15-24(16-36)18-40-32(29)39-17-23-4-6-26(7-5-23)30-21-46-14-13-43(30)31(37)20-41-33(44)27-3-2-12-38-19-27/h2-12,15,18-19,22,30-31H,13-14,17,20-21,37H2,1H3,(H,39,40)(H,41,44)(H,42,45)/t22-,30+,31-/m0/s1
InChIKeyUXQWKSXERUSJHT-VHCCWIOHSA-N
XLogP3.68
TPSA158.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide
CID 122688172
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 67086251
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 138528365
2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 160872628
N-[1-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 140591732
6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
CID 147979232
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 77457096
2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
CID 67086567
3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide
CID 122695253
6-(5-cyano-2-pyridinyl)-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 166831562

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 140751731) is 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc([C@H]2COCCN2[C@H](N)CNC(=O)c2cccnc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is UXQWKSXERUSJHT-VHCCWIOHSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-22(25-8-10-28(35)11-9-25)42-34(45)29-15-24(16-36)18-40-32(29)39-17-23-4-6-26(7-5-23)30-21-46-14-13-43(30)31(37)20-41-33(44)27-3-2-12-38-19-27/h2-12,15,18-19,22,30-31H,13-14,17,20-21,37H2,1H3,(H,39,40)(H,41,44)(H,42,45)/t22-,30+,31-/m0/s1.
What are the key properties of 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 622.71 g/mol, XLogP of 3.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 140751731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).